streamlining ceramic detection logic, again

.gitignore

@@ -1,3 +1,4 @@
+prepare_ceramic_classifier_runtime_data.py
 polymer_names.tsv.bkup
 quantity_module/data/copy-data.sh
 qrf/copy-data.sh

ChemID.py

@@ -232,6 +232,7 @@ CERAMICS_SET = {line.strip() for line in lines}
 with open('data/salt_list.txt', 'r') as fp:
     lines = fp.readlines()
 SALT_SET = {line.strip() for line in lines}
+CERAMIC_MP_CUTOFF_C = 700.0
 
 ERROR_CODES = {0:None, 1:'Structure could not be determined from the identifier', 2:'Invalid SMILES code', 3:'Invalid CAS number', 4:'Invalid identifier type selected', 5:'Invalid InChI'}
 
@@ -263,6 +264,7 @@ import base64
 import rdkit
 from rdkit.Chem import AllChem as Chem
 from rdkit.Chem import Descriptors,Draw,Crippen
+from ceramic_classifier import predict_high_mp
 
 ## add custom chemical definitions (i.e., to correct confusion between methane and carbon)
 db = chemicals.identifiers.get_pubchem_db()
@@ -463,6 +465,13 @@ def ResolveChemical(chemName, IDtype, debug=False, get_properties=['logp','rho',
     else:
         return (name, cas, smiles, Mw, LogP, rho, mp, im64, error)
 
+def _is_elemental_carbon_mol(mol):
+    # RDKit distinguishes elemental carbon, [C], from methane, C, by H count.
+    if mol is None or mol.GetNumAtoms() != 1:
+        return False
+    atom = mol.GetAtomWithIdx(0)
+    return atom.GetAtomicNum() == 6 and atom.GetTotalNumHs() == 0
+
 def _material_precheck(smiles):
     # Classify anything that does not require a melting-point lookup.
     is_ceramic = False
@@ -478,33 +487,81 @@ def _material_precheck(smiles):
         if elements in SALT_SET:
             is_ceramic = True
         if not is_ceramic:
-            # only carbon-free compounds need the MP fallback
+            # Ordinary carbon-containing molecules are non-ceramic. Elemental
+            # carbon ([C], e.g. graphite/diamond) is an explicit exception so
+            # its experimental/tabulated MP can resolve the classification.
             has_carbon = 6 in atom_num_list
-            needs_mp = not has_carbon
+            is_elemental_carbon = _is_elemental_carbon_mol(mol)
+            needs_mp = (not has_carbon) or is_elemental_carbon
     return is_metal, is_ceramic, needs_mp
 
 def CeramicOrMetal(smiles,mp):
     # Backwards-compatible material classification when MP is already known.
     is_metal, is_ceramic, needs_mp = _material_precheck(smiles)
-    if needs_mp and (mp is not None) and mp > 700.:
-        # if not a metal, carbon-free, and mp > 700 (sodium chloride has mp ~ 800), assume ceramic...
+    if needs_mp and (mp is not None) and mp > CERAMIC_MP_CUTOFF_C:
         is_ceramic = True
     return is_metal, is_ceramic
 
 def ClassifyMaterial(cas, name, smiles):
-    # Avoid MP lookups unless they can change the ceramic classification.
+    # Avoid MP/model lookups unless they can change the ceramic classification.
     is_metal, is_ceramic, needs_mp = _material_precheck(smiles)
     mp, mp_origin = None, None
     mp_searched = False
-    if needs_mp:
-        mp_searched = True
-        if cas == 'Not found':
-            cas = None
-        if name == 'Not found':
-            name = None
-        mp, mp_origin = mol2mp(cas, name, smiles)
-        if (mp is not None) and mp > 700.:
-            is_ceramic = True
+    if not needs_mp:
+        return is_metal, is_ceramic, mp, mp_origin, mp_searched
+
+    mp_searched = True
+    if cas == 'Not found':
+        cas = None
+    if name == 'Not found':
+        name = None
+
+    # 1. Prefer a local experimental/tabulated MP when available.
+    if cas:
+        try:
+            mp, mp_origin = string2mp(
+                cas, local_only=True, include_predictions=False
+            )
+        except Exception:
+            mp, mp_origin = None, None
+    if mp is not None:
+        is_ceramic = mp > CERAMIC_MP_CUTOFF_C
+        return is_metal, is_ceramic, mp, mp_origin, mp_searched
+
+    # 2. Use the local Magpie classifier for the validated carbon-free domain.
+    # Elemental carbon is deliberately excluded from the classifier and is
+    # resolved only from experimental/tabulated MP sources.
+    mol = Chem.MolFromSmiles(smiles)
+    is_elemental_carbon = _is_elemental_carbon_mol(mol)
+    prediction = None
+    if not is_elemental_carbon:
+        try:
+            prediction = predict_high_mp(cas=cas, name=name, smiles=smiles)
+        except Exception:
+            prediction = None
+    if prediction is not None:
+        is_ceramic = prediction.is_high_mp
+        # This is classifier provenance, not a physical MP prediction.
+        mp_origin = prediction.origin
+        return is_metal, is_ceramic, None, mp_origin, mp_searched
+
+    # 3. If the classifier cannot make a safe prediction, try remote
+    # experimental/tabulated MP sources.  Do not use predictive MP sources in
+    # the ceramic fallback.
+    if cas:
+        try:
+            mp, mp_origin = string2mp(cas, include_predictions=False)
+        except Exception:
+            mp, mp_origin = None, None
+    if mp is None and name:
+        try:
+            mp, mp_origin = string2mp(name, include_predictions=False)
+        except Exception:
+            mp, mp_origin = None, None
+    if mp is not None:
+        is_ceramic = mp > CERAMIC_MP_CUTOFF_C
+
+    # If every source is unavailable, the conservative fallback is non-ceramic.
     return is_metal, is_ceramic, mp, mp_origin, mp_searched
 
 #Generates an image of the molecule represented by the SMILES code given.
@@ -1199,7 +1256,7 @@ def compute_phys_properties(smiles):
         AmorphSolub_2 = None
     return MeltingPoint-273.15
 
-def string2mp(name, namespace='name', local_only=False):
+def string2mp(name, namespace='name', local_only=False, include_predictions=True):
     mp, mp_origin = None, None
     # try the chemicals package
     if is_cas(name):
@@ -1230,7 +1287,7 @@ def string2mp(name, namespace='name', local_only=False):
         #        mp = float(dfmp_pred[mask]['NCCT_MP'])
         #        mp_origin = 'pred'
         # predicted values from OPERA (CompTox dashboard)
-        if pd.isna(mp):
+        if include_predictions and pd.isna(mp):
             mask = df_pred['CASRN'] == cas
             if sum(mask):
                 mp = float(df_pred[mask]['MELTING_POINT_DEGC_OPERA_PRED'].iloc[0])
@@ -1357,7 +1414,7 @@ def string2mp(name, namespace='name', local_only=False):
                             mp_origin = 'dsstox/expt'
                         except:
                             mp, mp_origin = None, None
-                        if pd.isna(mp):
+                        if include_predictions and pd.isna(mp):
                             rows = mysoup.find_all('div', attrs={'col-id':'predavg'})
                             text = rows[ifound].text
                             value = re.sub(r' \([0-9]*\)', '', text.strip())

ceramic_classifier.py

@@ -0,0 +1,521 @@
+"""Local classifier for the CHRIS carbon-free ceramic fallback.
+
+The model is intentionally narrow: it estimates whether a carbon-free,
+otherwise-unclassified material belongs above the historical 700 C ceramic
+melting-point gate.  It is not a general melting-point model.
+
+Runtime data files (version-controlled under ``data/``):
+
+* ``ceramic_classifier_training.csv``
+    Trusted material formulas and reference MP ranges used to train the model.
+* ``magpie_element_properties.csv``
+    Magpie elemental-property table copied from CBFV.  Elemental melting-point
+    columns are excluded at runtime because the validated production model did
+    not need them.
+
+The model trains lazily on first use and is cached for the lifetime of the
+process.  ``warm_classifier()`` may be called during application startup if
+explicit eager training is preferred.
+"""
+
+from __future__ import annotations
+
+from collections import Counter
+from dataclasses import dataclass
+import logging
+import os
+from pathlib import Path
+import re
+import threading
+from typing import Optional
+
+import numpy as np
+import pandas as pd
+import chemicals
+from rdkit.Chem import AllChem as Chem
+from sklearn.ensemble import ExtraTreesClassifier
+from sklearn.impute import SimpleImputer
+from sklearn.pipeline import Pipeline
+
+
+_logger = logging.getLogger(__name__)
+
+MODEL_VERSION = "magpie700-v1"
+TRAINING_DATA_VERSION = "2026-10-07"
+REFERENCE_CUTOFF_C = 700.0
+DEFAULT_THRESHOLD = 0.5
+RANDOM_STATE = 20261006
+N_TREES = 300
+EXPECTED_FEATURE_COUNT = 126
+
+_DATA_DIR = Path(__file__).resolve().parent / "data"
+_DEFAULT_TRAINING_PATH = _DATA_DIR / "ceramic_classifier_training.csv"
+_DEFAULT_MAGPIE_PATH = _DATA_DIR / "magpie_element_properties.csv"
+
+FORMULA_TOKEN_RE = re.compile(r"([A-Z][a-z]?)(\d*)")
+ISOTOPE_RE = re.compile(r"\[(?:\d+)?([A-Z][a-z]?)\]")
+
+# Deliberately narrow warnings copied from the material-formula preparation
+# workflow.  They prevent molecular-database formula artifacts from being used
+# as material stoichiometry for unseen compounds.
+_MISSING_H_NAME_RE = re.compile(
+    r"(?:\bborohydride\b|^\s*(?:di|tri|tetra|penta|hexa|hepta|octa|nona|deca)?borane\b)",
+    flags=re.IGNORECASE,
+)
+_ANHYDROUS_SOLID_RE = re.compile(
+    r"(?:\b(?:oxide|sulfide|selenide|telluride|silicide|nitride|carbide|boride|"
+    r"phosphide|arsenide|fluoride|chloride|bromide|iodide|silicate|aluminate|"
+    r"titanate|zirconate|ferrite|chromite|spinel)\b)",
+    flags=re.IGNORECASE,
+)
+_HYDROGEN_ALLOWED_RE = re.compile(
+    r"(?:(?:mono|di|tri|tetra|penta|hexa|hepta|octa|nona|deca)?hydrate\b|"
+    r"\bhemihydrate\b|\bhydroxide\b|\bhydride\b|\bhydrogen\b|"
+    r"\bdeuterium\b|\btritium\b|\bammonium\b|\bphosphonium\b|"
+    r"\bphosphine\b|\barsine\b|\bstibine\b|\bsilane\b|"
+    r"\bacid\b|\bborohydride\b)",
+    flags=re.IGNORECASE,
+)
+
+
+@dataclass(frozen=True)
+class CeramicPrediction:
+    """Result returned by :func:`predict_high_mp`."""
+
+    is_high_mp: bool
+    probability: float
+    threshold: float
+    formula: str
+    model_version: str = MODEL_VERSION
+    reference_cutoff_C: float = REFERENCE_CUTOFF_C
+
+    @property
+    def origin(self) -> str:
+        return f"{self.model_version}/classifier p={self.probability:.3f}"
+
+
+@dataclass
+class _ModelState:
+    pipeline: Pipeline
+    feature_columns: list[str]
+    magpie_table: pd.DataFrame
+    trusted_formula_by_cas: dict[str, str]
+    n_training_rows: int
+
+
+_MODEL_STATE: Optional[_ModelState] = None
+_MODEL_ERROR: Optional[str] = None
+_MODEL_LOCK = threading.Lock()
+
+
+def _disabled() -> bool:
+    return os.environ.get("DISABLE_CERAMIC_CLASSIFIER", "").strip().lower() in {
+        "1",
+        "true",
+        "yes",
+    }
+
+
+def _runtime_path(env_name: str, default: Path) -> Path:
+    value = os.environ.get(env_name)
+    return Path(value).expanduser().resolve() if value else default
+
+
+def _training_path() -> Path:
+    return _runtime_path("CERAMIC_CLASSIFIER_TRAINING_PATH", _DEFAULT_TRAINING_PATH)
+
+
+def _magpie_path() -> Path:
+    return _runtime_path("CERAMIC_CLASSIFIER_MAGPIE_PATH", _DEFAULT_MAGPIE_PATH)
+
+
+def _formula_counts(formula: object) -> Counter[str] | None:
+    if formula is None or (isinstance(formula, float) and np.isnan(formula)):
+        return None
+    text = str(formula).strip()
+    if not text:
+        return None
+
+    text = ISOTOPE_RE.sub(r"\1", text)
+    text = re.sub(r"[+-]\d*$", "", text)
+    text = re.sub(r"[+-]$", "", text)
+
+    counts: Counter[str] = Counter()
+    pos = 0
+    for match in FORMULA_TOKEN_RE.finditer(text):
+        if match.start() != pos:
+            return None
+        symbol, number = match.groups()
+        if symbol in {"D", "T"}:
+            symbol = "H"
+        counts[symbol] += int(number) if number else 1
+        pos = match.end()
+
+    if pos != len(text) or not counts:
+        return None
+    return counts
+
+
+def _canonical_formula(counts: Counter[str] | None) -> str | None:
+    if not counts:
+        return None
+    symbols = list(counts)
+    if "C" in counts:
+        order = ["C"]
+        if "H" in counts:
+            order.append("H")
+        order.extend(sorted(symbol for symbol in symbols if symbol not in {"C", "H"}))
+    else:
+        order = sorted(symbols)
+
+    parts: list[str] = []
+    for symbol in order:
+        n = int(counts[symbol])
+        parts.append(symbol)
+        if n != 1:
+            parts.append(str(n))
+    return "".join(parts)
+
+
+def _heavy_counts(counts: Counter[str] | None) -> Counter[str] | None:
+    if counts is None:
+        return None
+    return Counter({symbol: n for symbol, n in counts.items() if symbol != "H" and n})
+
+
+def _smiles_heavy_counts(smiles: object) -> Counter[str] | None:
+    if not isinstance(smiles, str) or not smiles.strip():
+        return None
+    try:
+        mol = Chem.MolFromSmiles(smiles)
+    except Exception:
+        mol = None
+    if mol is None:
+        return None
+    return Counter(
+        atom.GetSymbol()
+        for atom in mol.GetAtoms()
+        if atom.GetSymbol() != "H"
+    )
+
+
+def _safe_database_formula(identifier: str | None, name: str | None, smiles: str | None) -> str | None:
+    """Return a conservative material-formula candidate from local metadata.
+
+    The chemicals database formula is accepted only when its heavy-element
+    stoichiometry exactly matches the atom nodes in the supplied SMILES and it
+    does not trip known hydrogen-artifact warnings.  No implicit RDKit hydrogen
+    is ever added here.
+    """
+
+    raw_formula = None
+    for query in (identifier, name):
+        if not query:
+            continue
+        try:
+            record = chemicals.search_chemical(query)
+            raw_formula = record.formula
+            if raw_formula:
+                break
+        except Exception:
+            continue
+    if not raw_formula:
+        return None
+
+    counts = _formula_counts(raw_formula)
+    if counts is None:
+        return None
+
+    smiles_heavy = _smiles_heavy_counts(smiles)
+    if smiles_heavy is None or _heavy_counts(counts) != smiles_heavy:
+        return None
+
+    text = name or ""
+    h_count = int(counts.get("H", 0))
+    if h_count == 0 and _MISSING_H_NAME_RE.search(text):
+        return None
+    if (
+        h_count > 0
+        and _ANHYDROUS_SOLID_RE.search(text)
+        and not _HYDROGEN_ALLOWED_RE.search(text)
+    ):
+        return None
+
+    return _canonical_formula(counts)
+
+
+def _load_magpie_table() -> pd.DataFrame:
+    path = _magpie_path()
+    if not path.exists():
+        raise FileNotFoundError(
+            f"Ceramic classifier Magpie table not found: {path}"
+        )
+
+    table = pd.read_csv(path)
+    if "element" not in table.columns:
+        raise ValueError(f"Magpie table {path} has no 'element' column")
+
+    table = table.copy().set_index("element", drop=True)
+    for column in table.columns:
+        table[column] = pd.to_numeric(table[column], errors="coerce")
+
+    # The validated production candidate excluded elemental melting-point
+    # descriptors.  Keep the source table unmodified and drop them here.
+    melting_columns = [column for column in table.columns if "melt" in column.lower()]
+    table = table.drop(columns=melting_columns)
+
+    feature_count = len(table.columns) * 6
+    if feature_count != EXPECTED_FEATURE_COUNT:
+        raise ValueError(
+            "Unexpected Magpie schema after excluding elemental melting-point "
+            f"columns: expected {EXPECTED_FEATURE_COUNT} features, got {feature_count}. "
+            "Use the same Magpie table version used for validation."
+        )
+    return table
+
+
+def _magpie_feature_columns(table: pd.DataFrame) -> list[str]:
+    return [
+        f"{stat}_{prop}"
+        for stat in ("avg", "dev", "range", "max", "min", "mode")
+        for prop in table.columns
+    ]
+
+
+def _magpie_vector(counts: Counter[str], table: pd.DataFrame) -> np.ndarray | None:
+    symbols = list(counts)
+    available = set(table.index.astype(str))
+    if not set(symbols).issubset(available):
+        return None
+
+    atom_counts = np.asarray([counts[symbol] for symbol in symbols], dtype=float)
+    fractions = atom_counts / atom_counts.sum()
+    values = table.loc[symbols].to_numpy(dtype=float)
+
+    with np.errstate(invalid="ignore", divide="ignore"):
+        avg = np.sum(values * fractions[:, None], axis=0)
+        dev = np.sum(np.abs(values - avg[None, :]) * fractions[:, None], axis=0)
+        value_range = np.ptp(values, axis=0)
+        value_max = np.max(values, axis=0)
+        value_min = np.min(values, axis=0)
+        prominent = np.isclose(fractions, np.max(fractions))
+        mode = np.min(values[prominent, :], axis=0)
+
+    return np.concatenate([avg, dev, value_range, value_max, value_min, mode])
+
+
+def _build_feature_frame(formulas: pd.Series, table: pd.DataFrame) -> tuple[pd.DataFrame, pd.Series]:
+    columns = _magpie_feature_columns(table)
+    rows: list[np.ndarray | None] = []
+    supported: list[bool] = []
+
+    for formula in formulas:
+        counts = _formula_counts(formula)
+        vector = _magpie_vector(counts, table) if counts is not None else None
+        rows.append(vector)
+        supported.append(vector is not None)
+
+    data = np.full((len(rows), len(columns)), np.nan, dtype=float)
+    for i, vector in enumerate(rows):
+        if vector is not None:
+            data[i, :] = vector
+
+    return (
+        pd.DataFrame(data, index=formulas.index, columns=columns),
+        pd.Series(supported, index=formulas.index, dtype=bool),
+    )
+
+
+def _train_model() -> _ModelState:
+    training_path = _training_path()
+    if not training_path.exists():
+        raise FileNotFoundError(
+            f"Ceramic classifier training data not found: {training_path}"
+        )
+
+    df = pd.read_csv(training_path, dtype={"CASRN": str})
+    required = {"CASRN", "material_formula", "mp_min_C", "mp_max_C"}
+    missing = required - set(df.columns)
+    if missing:
+        raise ValueError(
+            f"Ceramic classifier training file is missing columns: {sorted(missing)}"
+        )
+
+    df = df.copy()
+    df["mp_min_C"] = pd.to_numeric(df["mp_min_C"], errors="coerce")
+    df["mp_max_C"] = pd.to_numeric(df["mp_max_C"], errors="coerce")
+    df = df.dropna(subset=["material_formula", "mp_min_C", "mp_max_C"])
+
+    # Formula provenance is independent of whether reference MP sources cross
+    # the cutoff, so keep all trusted formulas available for runtime lookup.
+    trusted_formula_by_cas = {
+        str(cas).strip(): str(formula).strip()
+        for cas, formula in zip(df["CASRN"], df["material_formula"])
+        if pd.notna(cas) and pd.notna(formula)
+    }
+
+    # Conservative reference labels: only rows whose complete reference range
+    # is on one side of 700 C are used for training.
+    low = df["mp_max_C"] <= REFERENCE_CUTOFF_C
+    high = df["mp_min_C"] > REFERENCE_CUTOFF_C
+    stable = low | high
+    df = df.loc[stable].copy()
+    y = high.loc[df.index].astype(int).to_numpy()
+
+    if len(df) < 100 or len(np.unique(y)) != 2:
+        raise ValueError(
+            "Ceramic classifier training data are incomplete: expected a substantial "
+            "set containing both LOW and HIGH classes."
+        )
+
+    table = _load_magpie_table()
+    X, supported = _build_feature_frame(df["material_formula"], table)
+    if not bool(supported.all()):
+        unsupported = int((~supported).sum())
+        raise ValueError(
+            f"{unsupported} training formulas are unsupported by the Magpie table"
+        )
+
+    pipeline = Pipeline(
+        [
+            ("imputer", SimpleImputer(strategy="median", keep_empty_features=True)),
+            (
+                "classifier",
+                ExtraTreesClassifier(
+                    n_estimators=N_TREES,
+                    min_samples_leaf=2,
+                    max_features="sqrt",
+                    class_weight="balanced",
+                    random_state=RANDOM_STATE,
+                    n_jobs=1,
+                ),
+            ),
+        ]
+    )
+    pipeline.fit(X, y)
+
+    _logger.info(
+        "Ceramic classifier trained: version=%s rows=%d features=%d threshold=%.2f",
+        MODEL_VERSION,
+        len(df),
+        X.shape[1],
+        DEFAULT_THRESHOLD,
+    )
+
+    return _ModelState(
+        pipeline=pipeline,
+        feature_columns=list(X.columns),
+        magpie_table=table,
+        trusted_formula_by_cas=trusted_formula_by_cas,
+        n_training_rows=len(df),
+    )
+
+
+def _ensure_model() -> _ModelState | None:
+    global _MODEL_STATE, _MODEL_ERROR
+
+    if _disabled():
+        return None
+    if _MODEL_STATE is not None:
+        return _MODEL_STATE
+    if _MODEL_ERROR is not None:
+        return None
+
+    with _MODEL_LOCK:
+        if _MODEL_STATE is not None:
+            return _MODEL_STATE
+        if _MODEL_ERROR is not None:
+            return None
+        try:
+            _MODEL_STATE = _train_model()
+        except Exception as exc:
+            _MODEL_ERROR = f"{type(exc).__name__}: {exc}"
+            _logger.warning(
+                "Ceramic classifier unavailable; falling back to MP lookups: %s",
+                _MODEL_ERROR,
+            )
+            return None
+    return _MODEL_STATE
+
+
+def warm_classifier() -> bool:
+    """Train/load the classifier now instead of waiting for first prediction."""
+
+    return _ensure_model() is not None
+
+
+def resolve_material_formula(
+    *,
+    cas: str | None = None,
+    name: str | None = None,
+    smiles: str | None = None,
+    formula: str | None = None,
+) -> str | None:
+    """Resolve a conservative material formula for classifier input.
+
+    Explicit ``formula`` wins.  Otherwise a trusted formula from the bundled
+    training table is used when the CAS is known.  For unseen compounds, a
+    local chemicals-database formula is accepted only after conservative
+    heavy-stoichiometry and hydrogen-artifact checks.
+    """
+
+    if formula:
+        counts = _formula_counts(formula)
+        return _canonical_formula(counts)
+
+    state = _ensure_model()
+    if state is None:
+        return None
+
+    clean_cas = None if cas in {None, "", "Not found"} else str(cas).strip()
+    clean_name = None if name in {None, "", "Not found"} else str(name).strip()
+
+    if clean_cas and clean_cas in state.trusted_formula_by_cas:
+        return state.trusted_formula_by_cas[clean_cas]
+
+    return _safe_database_formula(clean_cas, clean_name, smiles)
+
+
+def predict_high_mp(
+    *,
+    cas: str | None = None,
+    name: str | None = None,
+    smiles: str | None = None,
+    formula: str | None = None,
+    threshold: float = DEFAULT_THRESHOLD,
+) -> CeramicPrediction | None:
+    """Predict whether an unresolved carbon-free material is above 700 C.
+
+    Returns ``None`` when the model or a trustworthy material formula is not
+    available.  Callers should then fall back to experimental/tabulated MP
+    lookup and ultimately to the conservative non-ceramic default.
+    """
+
+    state = _ensure_model()
+    if state is None:
+        return None
+
+    material_formula = resolve_material_formula(
+        cas=cas,
+        name=name,
+        smiles=smiles,
+        formula=formula,
+    )
+    if material_formula is None:
+        return None
+
+    counts = _formula_counts(material_formula)
+    if counts is None:
+        return None
+    vector = _magpie_vector(counts, state.magpie_table)
+    if vector is None:
+        return None
+
+    X = pd.DataFrame([vector], columns=state.feature_columns)
+    probability = float(state.pipeline.predict_proba(X)[0, 1])
+    return CeramicPrediction(
+        is_high_mp=probability >= float(threshold),
+        probability=probability,
+        threshold=float(threshold),
+        formula=material_formula,
+    )

color3_module/colors.py

@@ -152,7 +152,7 @@ def app_post():
         #print('using qrf', file=sys.stderr)
         method = 'qrf'
         if is_ceramic:
-            diff,domain_extrap = QRF_Ceramic(density, polytg, quantiles=[0.03,0.5,0.97])
+            diff,domain_extrap = QRF_Ceramic(density, polytg, quantiles=[0.03,0.5,0.97], worstcase='hi')
         else:
             diff,domain_extrap = QRF_Apply(density, polytg, smiles, quantiles=[0.03,0.5,0.97])
         diff = diff[2] # upper bound

data/ceramic_classifier_training.csv

@@ -0,0 +1,967 @@
+CASRN,common_name,material_formula,mp_min_C,mp_max_C
+10022-50-1,nitryl fluoride,FNO2,-165.99999999999997,-165.95
+10022-68-1,cadmium nitrate tetrahydrate,CdH3NO4,59.5,59.5
+10024-97-2,nitrous oxide,N2O,-91.11110999999995,-90.79999999999998
+10025-65-7,platinum(ii) chloride,Cl2Pt,581.0,581.0
+10025-66-8,radium chloride (RaCl2),Cl2Ra,900.0000000000001,1000.0
+10025-67-9,sulfur monochloride,Cl2S2,-77.22221999999996,-24.343069999999983
+10025-68-0,selenium monochloride,Cl2Se2,-84.99999999999997,-84.99999999999997
+10025-69-1,tin dichloride dihydrate,Cl2H2OSn,38.0,38.0
+10025-71-5,tellurous chloride,Cl2Te,208.0,208.0
+10025-73-7,chromium chloride (CrCl3),Cl3Cr,827.0000000000001,1150.0
+10025-76-0,europium trichloride,Cl3Eu,623.0,623.0
+10025-78-2,trichlorosilane,Cl3HSi,-128.2,-126.49999999999996
+10025-83-9,iridium(iii) chloride,Cl3Ir,763.0000000000001,763.0000000000001
+10025-85-1,trichloramine,Cl3N,-39.99999999999997,-39.99999999999997
+10025-87-3,phosphoryl chloride,Cl3OP,1.1111099999999965,1.25
+10026-02-5,polonium chloride (PoCl4),Cl4Po,300.0,300.0
+10026-03-6,selenium tetrachloride,Cl4Se,305.0,305.0
+10026-04-7,tetrachlorosilane,Cl4Si,-69.99999999999997,-68.73999999999998
+10026-07-0,tellurium tetrachloride,Cl4Te,224.0,225.0
+10026-13-8,phosphorus pentachloride,Cl5P,148.0,160.5
+10026-17-2,cobalt difluoride,CoF2,1127.0,1150.0
+10026-18-3,cobalt(iii) fluoride,CoF3,927.0,927.0
+10026-22-9,cobalt nitrate hexahydrate,CoH12N2O12,55.0,55.0
+10026-24-1,cobalt sulfate heptahydrate,CoH14O11S,96.8,96.8
+10028-15-6,ozone,O3,-192.99999999999997,-192.45
+10028-17-8,tritium,H2,-252.52999999999997,-252.52999999999997
+10028-18-9,nickel fluoride,F2Ni,1380.0,1380.0
+10028-22-5,ferric sulfate,Fe2O12S3,480.0,480.0
+10031-23-9,radium bromide (RaBr2),Br2Ra,728.0,728.0
+10031-24-0,tin(ii) bromide,Br2Sn,232.0,232.0
+10031-25-1,chromium bromide (CrBr3),Br3Cr,812.0000000000001,812.0000000000001
+10031-27-3,tellurium tetrabromide,Br4Te,380.0,388.0
+10031-43-3,copper nitrate trihydrate,CuH3NO4,114.0,114.0
+10031-50-2,10031-50-2,Dy2H16O20S3,110.0,110.0
+10034-76-1,calcium sulfate hemihydrate,Ca2H2O9S2,162.77778,162.77778
+10034-81-8,anhydrone,Cl2MgO8,250.0,250.0
+10034-85-2,hydrogen iodide,HI,-50.99999999999997,-50.75999999999999
+10035-10-6,hydrogen bromide,BrH,-87.02746999999997,-86.49999999999997
+10036-47-2,tetrafluorohydrazine,F4N2,-168.14999999999998,-164.49999999999997
+10038-98-9,germanium tetrachloride,Cl4Ge,-51.49999999999997,-50.49999999999997
+10039-55-1,"hydrazine, monohydriodide",H5IN2,125.0,125.0
+10042-76-9,strontium nitrate,N2O6Sr,570.0,570.0
+10042-88-3,trichloroterbium,Cl3Tb,581.0,582.0
+10043-01-3,aluminum sulfate,Al2O12S3,700.0,770.0000000000001
+10043-92-2,radon,Rn,-70.99999999999997,-70.99999999999997
+10045-86-0,iron(iii) phosphate,FeO4P,1000.0,1000.0
+10045-94-0,mercuric nitrate,HgN2O6,79.0,79.0
+10048-95-0,sodium arsenate heptahydrate,AsH15Na2O11,130.0,130.0
+10049-03-3,fluorine perchlorate,ClFO4,-167.29999999999998,-167.29999999999998
+10049-04-4,chlorine dioxide,ClO2,-58.99999999999997,-58.888889999999975
+10049-05-5,chromium(ii) chloride,Cl2Cr,824.0000000000001,824.0000000000001
+10049-07-7,rhodium chloride,Cl3Rh,690.0,690.0
+10049-08-8,ruthenium trichloride,Cl3Ru,600.0,600.0
+10049-10-2,10049-10-2,CrF2,894.0000000000001,894.0000000000001
+10049-11-3,ctk3j9003,CrF4,277.0,277.0
+10049-12-4,vanadium trifluoride,F3V,1395.0,1395.0
+10049-17-9,rhenium hexafluoride,F6Re,18.5,18.5
+10049-25-9,10049-25-9,Br2Cr,842.0000000000001,842.0000000000001
+10097-32-2,atomic bromine,Br,-7.224999999999966,-7.224999999999966
+10099-60-2,lanthanum sulfate,La2O12S3,1150.0,1150.0
+10099-66-8,lutetium trichloride,Cl3Lu,925.0,925.0
+10099-74-8,lead dinitrate,N2O6Pb,470.0,470.0
+10099-76-0,lead silicon trioxide,O3PbSi,764.0000000000001,764.0000000000001
+10101-58-3,cobalt tungsten oxide (cowo4),CoO4W,1280.0,1280.0
+10102-03-1,nitrogen pentoxide,N2O5,30.0,32.30000000000001
+10102-06-4,uranyl nitrate,H2N2O8U,60.200000000000045,60.200000000000045
+10102-18-8,disodium selenite,Na2O3Se,710.0,710.0
+10102-24-6,lithium metasilicate,Li2O3Si,1201.0,1204.0
+10102-43-9,nitric oxide,NO,-163.88888999999998,-163.59999999999997
+10102-44-0,nitrogen dioxide,NO2,-9.444439999999986,-9.299999999999956
+10102-71-3,aluminum sodium disulfate,AlNaO8S2,60.0,60.0
+10102-75-7,calcium bromate,Br2CaO6,180.0,180.0
+10124-36-4,cadmium sulfate,CdO4S,1000.0,1000.0
+10124-37-5,calcium nitrate,CaN2O6,560.0,561.0
+10124-43-3,cobalt sulfate,CoO4S,735.0,735.0
+10138-41-7,erbium chloride,Cl3Er,774.0000000000001,776.0000000000001
+10138-62-2,holmium trichloride,Cl3Ho,718.0,720.0
+10141-05-6,cobalt nitrate,CoN2O6,102.5,102.5
+10143-38-1,dysprosium nitrate,DyHNO3,88.60000000000002,88.60000000000002
+10196-18-6,zinc nitrate hexahydrate,H3NO4Zn,36.200000000000045,36.200000000000045
+10241-05-1,molybdenum(v) chloride,Cl5Mo,194.0,194.0
+10277-43-7,lanthanum(iii) nitrate hexahydrate,H12LaN3O15,65.0,65.0
+10294-29-8,gold monochloride,AuCl,170.0,342.0
+10294-33-4,boron tribromide,BBr3,-46.99999999999997,-45.99999999999997
+10294-34-5,boron trichloride,BCl3,-107.29999999999998,-106.99999999999996
+10294-40-3,barium chromate,BaCrO4,1380.0,1380.0
+10294-46-9,copper(ii) perchlorate hexahydrate,Cl2CuH12O14,82.0,82.0
+10294-48-1,dichlorine heptoxide,Cl2O7,-91.49999999999996,-91.49999999999996
+10294-70-9,tin(ii) iodide,I2Sn,320.0,320.0
+10325-94-7,cadmium nitrate,CdN2O6,350.0,360.0
+10326-27-9,10326-27-9,BaCl2H4O2,113.0,113.0
+10361-44-1,bismuth nitrate,BiN3O9,845.0000000000001,845.0000000000001
+10361-82-7,samarium(iii) chloride,Cl3Sm,677.0,682.0
+10361-84-9,scandium trichloride,Cl3Sc,967.0,967.0
+10361-91-8,ytterbium chloride,Cl3Yb,854.0000000000001,854.0000000000001
+10377-60-3,magnesium nitrate,MgN2O6,300.5,300.5
+10377-66-9,manganese nitrate,MnN2O6,160.0,160.0
+10405-27-3,difluoroamine,F2HN,-131.14999999999998,-115.99999999999996
+10421-48-4,iron trinitrate,FeN3O9,47.0,47.0
+10466-65-6,potassium perrhenate,KO4Re,552.5,552.5
+10544-72-6,nitrogen oxide (N2O4),N2O4,-11.199999999999989,-9.299999999999956
+10544-73-7,dinitrogen trioxide,N2O3,-101.99999999999996,-101.09999999999997
+10545-99-0,sulfur chloride (scl2),Cl2S,-121.99999999999996,150.85000000000002
+10580-52-6,vanadium dichloride,Cl2V,1350.0,1350.0
+10599-90-3,monochloramine,ClH2N,-65.99999999999997,-65.99999999999997
+11062-77-4,superoxide,O2,140.5,140.5
+11115-97-2,diferric; molybdenum; oxygen(2-),Fe2Mo2O9,970.5,970.5
+11121-16-7,11121-16-7,AlBO3,1050.0,1050.0
+11126-81-1,aluminum bromate,AlBr3O9,62.0,62.0
+11130-24-8,vanadium pentasulfide,S5V2,1900.0,1900.0
+1184-65-2,trichlorogermane,Cl3Ge,-70.99999999999997,-70.99999999999997
+12002-61-8,diactinium trioxide,Ac2O3,1977.0,1977.0
+12004-04-5,12004-04-5,Al2Ba2O5,1827.0,1827.0
+12005-75-3,copper arsenide,AsCu3,300.0,827.0000000000001
+12006-15-4,cadmium arsenide,As2Cd3,721.0,721.0
+12006-40-5,12006-40-5,As2Zn3,1015.0,1015.0
+12006-77-8,cobalt boride (CoB),BCo,1460.0,1460.0
+12006-84-7,boranylidyneiron,BFe,1658.0,1658.0
+12007-00-0,boranylidynenickel,BNi,1035.0,1035.0
+12007-02-2,nickel boride (ni3b),BNi3,1166.0,1166.0
+12007-34-0,scandium boride (ScB2),B2Sc,2250.0,2250.0
+12007-36-2,uranium boride (UB2),B2U,2430.0,2430.0
+12007-84-0,"uranium boride (UB4), (T-4)-",B4U,2530.0,2530.0
+12008-02-5,cerium boride (CeB6),B6Ce,2550.0,2550.0
+12008-05-8,europium boride (EuB6),B6Eu,2600.0,2600.0
+12008-06-9,12008-06-9,B6Gd,2510.0,2510.0
+12008-23-0,neodymium boride (NdB6),B6Nd,2610.0,2610.0
+12008-27-4,praseodymium boride (PrB6),B6Pr,2610.0,2610.0
+12008-30-9,samarium hexaboride,B6Sm,2580.0,2580.0
+12008-32-1,12008-32-1,B6Y,2600.0,2600.0
+12009-14-2,barium niobium oxide (BaNb2O6),BaNb2O6,1455.0,1455.0
+12009-36-8,barium telluride (bate),BaTe,40.0,1510.0
+12013-21-7,magnesium; molybdenum; oxygen(-2) anion,MgMoO4,1060.0,1060.0
+12013-55-7,calcium silicide,CaSi,1315.0,1324.0
+12013-56-8,calcium silicide (CaSi2),CaSi2,1033.0,1040.0
+12013-57-9,calcium telluride,CaTe,1510.0,1510.0
+12013-62-6,agn-pc-03mqgi,Ca2Fe2O5,1448.0,1448.0
+12013-82-0,calcium azanidylidenecalcium,Ca3N2,1195.0,1195.0
+12014-28-7,cadmium phosphide (Cd3P2),Cd3P2,700.0,700.0
+12014-29-8,"antimony, compd. with cadmium (2:3)",Cd3Sb2,410.0,456.0
+12014-82-3,cerium sulfide (CeS),CeS,2445.0,2445.0
+12014-85-6,cerium silicide,CeSi2,1420.0,1420.0
+12014-93-6,cerium sulfide,Ce2S3,2450.0,2450.0
+12017-12-8,cobalt silicide (CoSi2),CoSi2,1326.0,1327.0
+12018-09-6,chromium silicide (CrSi2),CrSi2,1470.0,1490.0
+12018-36-9,chromium silicide (cr3si),Cr3Si,1770.0,1770.0
+12018-68-7,cesium antimonide,Cs3Sb,725.0,725.0
+12019-11-3,copper phosphide (CuP2),CuP2,900.0000000000001,900.0000000000001
+12019-52-2,cuprous telluride,Cu2Te,900.0000000000001,1127.0
+12019-57-7,copper phosphide,Cu3P2,1020.0,1020.0
+12020-39-2,erbium telluride,Er2Te3,1213.0,1213.0
+12020-69-8,europium telluride,EuTe,1526.0,2183.0
+12024-11-2,gallium selenide,GaSe,938.0,960.0
+12024-21-4,12024-21-4,Ga2O3,1740.0,1807.0
+12024-24-7,12024-24-7,Ga2Se3,937.0,1020.0
+12025-19-3,germanium sodium oxide (GeNa2O3),GeNa2O3,83.0,1083.0
+12025-32-0,germanium sulfide (GeS),GeS,655.0,658.0
+12025-34-2,dithioxogermane,GeS2,825.0000000000001,840.0000000000001
+12025-39-7,germanium telluride (GeTe),GeTe,724.0,725.0
+12027-06-4,ammonium iodide,H4IN,551.0,551.0
+12030-14-7,indium sulfide(2:3),In2S3,692.0,692.0
+12030-85-2,12030-85-2,KNbO3,1100.0,1100.0
+12030-97-6,potassium titanium oxide (K2TiO3),K2O3Ti,1515.0,1515.0
+12031-30-0,lanthanum monosulfide,HLaS,2300.0,2300.0
+12031-49-1,12031-49-1,La2S3,2110.0,2110.0
+12031-66-2,lithium tantalum oxide (LiTaO3),LiO3Ta,1562.0,1650.0
+12031-82-2,lithium titanium oxide (Li2TiO3),Li2O3Ti,1325.0,1325.0
+12031-83-3,lithium zirconate,Li2O3Zr,720.0,720.0
+12032-30-3,magnesium titanate,MgO3Ti,1565.0,1565.0
+12032-36-9,magnesium sulfide,MgS,2226.0,2226.0
+12032-52-9,magnesium titanium oxide (mg2tio4),Mg2O4Ti,1840.0,1840.0
+12032-74-5,12032-74-5,MnO3Ti,1360.0,1360.0
+12032-82-5,manganese antimonide,MnSb,840.0000000000001,840.0000000000001
+12032-88-1,telluroxomanganese,MnTe,1150.0,1177.0
+12032-97-2,"antimony, compd. with manganese (1:2)",Mn2Sb,948.0,948.0
+12033-19-1,molybdenum nitride (mon),MoN,1750.0,1750.0
+12033-54-4,plutonium nitride (PuN),NPu,2550.0,2550.0
+12033-62-4,tantalum nitride,NTa,3090.0,3090.0
+12034-09-2,sodium oxido(dioxo)niobium,NaNbO3,1422.0,1422.0
+12034-41-2,sodium telluride,Na2Te,1035.0,1035.0
+12034-57-0,oxoniobium,NbO,1937.0,1937.0
+12034-59-2,dioxoniobium,NbO2,1901.0,1901.0
+12034-80-9,12034-80-9,NbSi2,1950.0,1950.0
+12034-88-7,lead(ii) niobate,Nb2O6Pb,1343.0,1343.0
+12035-32-4,neodymium sulfide (Nd2S3),Nd2S3,2207.0,2207.0
+12035-35-7,neodymium telluride (Nd2Te3),Nd2Te3,1377.0,1377.0
+12035-52-8,"antimony, compd. with nickel (1:1)",NiSb,1147.0,1147.0
+12035-79-9,neptunium dioxide,NpO2,2547.0,2560.0
+12036-22-5,tungsten dioxide,O2W,1550.0,1550.0
+12036-35-0,rhodium oxide (Rh2O3),O3Rh2,1100.0,1100.0
+12036-41-8,terbium(iii) oxide,O3Tb2,2303.0,2303.0
+12037-65-9,phosphanylidynetitanium,PTi,1990.0,1990.0
+12037-82-0,phosphorus sulfide (p4s7),P4S7,308.0,308.0
+12038-12-9,praseodymium telluride (PrTe3),PrTe3,1500.0,1500.0
+12038-13-0,12038-13-0,Pr2S3,1765.0,1765.0
+12038-66-3,rhenium silicide,ReSi2,2000.0,2000.0
+12039-07-5,titanium(4+) disulfide,S2Ti,1927.0,1927.0
+12039-15-5,zirconium sulfide (ZrS2),S2Zr,1550.0,1550.0
+12039-34-8,ytterbium antimonide,SbYb,820.0000000000001,820.0000000000001
+12039-35-9,"antimony, compd. with zinc (1:1)",SbZn,550.0,565.0
+12039-52-0,thallium selenide (TlSe),SeTl,330.0,340.0
+12039-76-8,vanadium silicide (v3si),SiV3,1935.0,1935.0
+12039-79-1,12039-79-1,Si2Ta,2200.0,2200.0
+12039-83-7,titanium silicide,Si2Ti,1500.0,1500.0
+12039-87-1,12039-87-1,Si2V,1677.0,1677.0
+12039-88-2,12039-88-2,Si2W,2065.0,2160.0
+12039-90-6,zirconium silicide,Si2Zr,1620.0,1620.0
+12039-95-1,tungsten silicide (w5si3),Si3W5,2320.0,2320.0
+12040-02-7,tin telluride (SnTe),SnTe,780.0000000000001,806.0000000000001
+12041-54-2,aluminium dodecaboride,AlB12,2070.0,2070.0
+12042-68-1,12042-68-1,Al2CaO4,1605.0,1605.0
+12043-29-7,aluminum telluride,Al2Te3,895.0000000000001,895.0000000000001
+12044-16-5,arsanylidyneiron,AsFe,1030.0,1030.0
+12044-49-4,12044-49-4,As2Mg3,1200.0,1200.0
+12044-54-1,12044-54-1,As2Te3,375.0,375.0
+12046-08-1,barium boride (BaB6),B6Ba,2070.0,2070.0
+12046-54-7,strontium hexaboride,B6Sr,2235.0,2235.0
+12048-50-9,bismuth tetroxide,Bi2O3,305.0,305.0
+12049-50-2,calcium titanate,CaO3Ti,1980.0,1980.0
+12049-73-9,dicalcium silicide,Ca2Si,1305.0,1305.0
+12052-42-5,cobalt antimonide,CoSb,1202.0,1202.0
+12053-12-2,12053-12-2,CrSb,1110.0,1110.0
+12053-13-3,selenoxochromium,CrSe,1500.0,1500.0
+12053-26-8,chromium magnesium oxide (cr2mgo4),Cr2MgO4,2390.0,2390.0
+12053-39-3,12053-39-3,Cr2Te3,1300.0,1300.0
+12054-85-2,12054-85-2,H16MoN2O8,400.0,400.0
+12056-90-5,lanthanum silicide (LaSi2),LaSi2,1520.0,1520.0
+12057-74-8,magnesium phosphide,Mg3P2,750.0,750.0
+12057-75-9,"antimony, compd. with magnesium (2:3)",Mg3Sb2,1228.0,1245.0
+12058-86-5,"antimony, compd. with sodium (1:3)",NaSb,856.0000000000001,856.0000000000001
+12059-14-2,nickel silicide (ni2si),Ni2Si,1255.0,1255.0
+12059-95-9,plutonium dioxide,O2Pu,795.0000000000001,2390.0
+12060-01-4,12060-01-4,O3PbZr,1570.0,1570.0
+12063-56-8,iron yttrium oxide,Fe5O12Y3,1555.0,1555.0
+12063-98-8,gallium phosphide,GaP,1457.0,1525.0
+12064-03-8,gallium antimonide,GaSb,705.0,712.0
+12065-10-0,germanium selenide (GeSe),GeSe,667.0,675.0
+12065-11-1,germanium selenide,GeSe2,707.0,707.0
+12066-83-0,praseodymium silicide,PrSi2,1712.0,1712.0
+12067-22-0,12067-22-0,S3Sm2,1720.0,1720.0
+12067-53-7,silicon monotelluride,H4SiTe,895.0000000000001,895.0000000000001
+12067-54-8,thorium silicide,Si2Th,1850.0,1850.0
+12067-57-1,12067-57-1,Si3Ti5,2130.0,2130.0
+12067-76-4,tungsten ditelluride,Te2W,1020.0,1020.0
+12067-99-1,tungsten hydroxide oxide phosphate,HO6PW,89.0,89.0
+12068-40-5,12068-40-5,AlLiO6Si2,1430.0,1432.0
+12068-69-8,bismuth selenide (Bi2Se3),Bi2Se3,710.0,710.0
+12068-90-5,mercury telluride,HgTe,673.0,793.0000000000001
+12069-00-0,lead(ii) selenide,PbSe,1078.0,1078.0
+12124-97-9,ammonium bromide,BrH4N,542.0,542.0
+12125-01-8,ammonium fluoride,FH4N,0.16700000000003,238.0
+12125-02-9,ammonium chloride,ClH4N,337.6,338.0
+12125-09-6,phosphonium iodide,H4IP,18.5,182.5
+12125-58-5,ytterbium telluride (YbTe),TeYb,1740.0,1740.0
+12125-63-2,telluroxoiron,FeTe,914.0,914.0
+12133-07-2,dysprosium silicide (DySi2),DySi2,1550.0,1550.0
+12134-02-0,cobalt phosphide (Co2P),Co2P,1386.0,1386.0
+12134-75-7,gadolinium silicide,GdH8Si2,1540.0,1540.0
+12136-58-2,lithium sulfide,Li2S,937.5,1372.0
+12136-59-3,lithium telluride,Li2Te,1204.5,1204.5
+12136-60-6,lithium selenidolithium,Li2Se,1302.0,1302.0
+12136-78-6,12136-78-6,MoSi2,1900.0,1930.0
+12137-83-6,platinum silicide,H3PtSi,1229.0,1229.0
+12138-07-7,dithioxothorium,S2Th,1905.0,1905.0
+12138-28-2,strontium silicide,Si2Sr,1100.0,1100.0
+12142-40-4,potassium telluridopotassium,K2Te,900.0000000000001,900.0000000000001
+12159-07-8,copper silicide (Cu5Si),Cu5Si,825.0000000000001,825.0000000000001
+12159-43-2,dysprosium telluride,Dy2Te3,1550.0,1550.0
+12159-66-9,erbium sulfide (Er2S3),Er2S3,1730.0,1730.0
+12160-99-5,gadolinium telluride,Gd2Te3,1255.0,1255.0
+12165-69-4,phosphorus sulfide (p2s3),P2S3,290.0,290.0
+12166-29-9,scandium sulfide (Sc2S3),S3Sc2,1775.0,1775.0
+12168-52-4,iron- titanium hydrate(1:1:3),FeH6O3Ti,1367.0,1470.0
+12186-97-9,"antimony, compd. with yttrium (1:1)",SbY,2310.0,2310.0
+12187-14-3,cadmium niobium oxide (Cd2Nb2O7),Cd2Nb2O7,1410.0,1410.0
+12201-48-8,disodium dioxido(oxo)zirconium,Na2O3Zr,851.0000000000001,851.0000000000001
+12201-89-7,nickel silicide (NiSi2),NiSi2,993.0,993.0
+12214-16-3,dicesium;sulfide,Cs2S,520.0,520.0
+12229-63-9,"thorium boride (ThB6), (OC-6-11)-",B6Th,2450.0,2450.0
+12232-27-8,beryllium telluride (bete),BeTe,1100.0,1100.0
+12233-56-6,bismuth germanium oxide,Bi4Ge3H24O12,1044.0,1061.0
+12233-73-7,bismuth germanate,Bi2Ge2O7,932.0,932.0
+12256-04-1,cobalt arsenide (CoAs3),As3Co,942.0,942.0
+12265-93-9,sodium;germanium,GeNa,1060.0,1060.0
+12279-90-2,tetraarsenic tetrasulfide,As4S4,307.0,307.0
+12286-33-8,tetratin triphosphide,P3Sn4,550.0,550.0
+12310-43-9,"dysprosium boride (DyB4), (T-4)-",B4Dy,2500.0,2500.0
+12310-44-0,"erbium boride (ErB4), (T-4)-",B4Er,2450.0,2450.0
+12323-03-4,12323-03-4,BaNaNbO4,1437.0,1437.0
+12323-19-2,bismuth antimonide,Bi2Sb2,475.0,475.0
+12385-13-6,atomic hydrogen,H,-259.14,-259.14
+12401-56-8,hafnium silicide (HfSi2),HfSi2,1700.0,1700.0
+12429-94-6,beryllium; boron,B6Be,2070.0,2070.0
+12434-24-1,europium silicide (EuSi2),EuSi2,1500.0,1500.0
+12504-41-5,"silylene, thioxo-",SSi,1090.0,1090.0
+12596-80-4,trioxidane,H2O3,148.5,148.5
+12653-76-8,nickel titanium oxide,NiO3Ti,1565.0,1565.0
+12688-52-7,"lutetium boride (LuB4), (T-4)-",B4Lu,2600.0,2600.0
+1302-42-7,sodium metaaluminate,AlNaO2,1650.0,1650.0
+1302-52-9,natural beryl,Al2Be3O18Si6,1650.0,1650.0
+1302-81-4,1302-81-4,Al2S3,1100.0,1100.0
+1302-82-5,aluminum selenide,Al2Se3,960.0,960.0
+1303-00-0,gallium arsenide,AsGa,1238.0,1240.0
+1303-11-3,indium arsenide,AsIn,942.0,943.3
+1303-28-2,arsenic pentoxide,As2O5,300.0,730.0
+1303-33-9,1303-33-9,As4S6,310.0,312.0
+1303-36-2,arsenic triselenide,As2Se3,260.0,377.0
+1304-39-8,selenoxobarium,BaSe,1780.0,1780.0
+1304-40-1,barium silicide (BaSi2),BaSi2,1180.0,1180.0
+1304-82-1,1304-82-1,Bi4Te6,535.0,580.0
+1305-99-3,photophor,Ca3P2,1600.0,1600.0
+1306-06-5,durapatite,Ca5HO13P3,1500.0,1500.0
+1306-19-0,cadmium oxide,CdO,1230.0,1426.1111
+1306-23-6,cadmium sulfide,CdS,980.0,1480.0
+1306-24-7,cadmium selenide,CdSe,1240.0,1258.0
+1306-25-8,cadmium telluride,CdTe,1042.0,1100.0
+1306-38-3,ceric oxide,CeO2,2480.0,2480.0
+1307-99-9,selenoxocobalt,CoSe,1055.0,1055.0
+1310-32-3,iron selenide (fese),FeSe,1070.0,1070.0
+1310-43-6,iron diphosphide,Fe2P,1370.0,1420.0
+1310-52-7,ctk0h1629,GeH4Mg2,1117.0,1117.0
+1310-53-8,germania,GeO2,1115.0,1116.0
+1310-61-8,potassium hydrosulfide,HKS,450.0,450.0
+1310-82-3,rubidium hydroxide,HORb,301.0,385.0
+1312-41-0,indium antimonide,InSb,524.0,536.0
+1312-43-2,india,In2O3,1910.0,1912.0
+1312-45-4,1312-45-4,In2Te3,667.0,667.0
+1312-73-8,potassium sulfide,K2S,912.0,948.0
+1312-74-9,potassium selenide,K2Se,800.0000000000001,800.0000000000001
+1313-22-0,manganese selenide,MnSe,1460.0,1460.0
+1313-96-8,niobium oxide,Nb2O5,1485.0,1512.0
+13138-45-9,nickel nitrate,N2NiO6,107.5,107.5
+1314-05-2,nickel selenide,NiSe,980.0,980.0
+1314-12-1,thallium oxide (Tl2O),OTl2,579.0,579.0
+1314-15-4,platinum dioxide,O2Pt,450.0,450.0
+1314-24-5,phosphorus trioxide,O3P2,23.80000000000001,23.80000000000001
+1314-32-5,1314-32-5,O3Tl2,717.0,834.0000000000001
+1314-35-8,tungsten trioxide,O3W,1472.0,1473.0
+1314-56-3,1314-56-3,O5P2,562.0,562.0
+1314-61-0,tantalum(v) oxide,O5Ta2,1875.0,1875.0
+1314-68-7,rhenium heptoxide,O7Re2,28.0,327.0
+1314-80-3,phosphorus sulfide (P2S5),P2S5,285.0,288.0
+1314-85-8,tetraphosphorus trisulfide,P4S3,172.5,285.0
+1314-86-9,tetraphosphorous triselenide,P4Se3,245.0,245.0
+1314-91-6,lead(ii) telluride,PbTe,924.0,925.0
+1314-96-1,strontium sulfide,SSr,2002.0,2226.0
+1314-98-3,zinc sulfide,SZn,1185.0,1827.0
+1315-05-5,1315-05-5,Sb2Se3,605.0,611.0
+1315-06-6,tin selenide (snse),SeSn,861.0000000000001,861.0000000000001
+1315-07-7,strontium selenide,SeSr,1600.0,1600.0
+1315-09-9,zinc selenide,SeZn,1515.0,1515.0
+1315-11-3,tellanylidenezinc,TeZn,1295.0,1300.0
+1317-33-5,molybdenum disulfide,MoS2,1750.0,2375.0
+1317-38-0,cupric oxide,CuO,1227.0,1326.0
+1317-39-1,copper oxide (Cu2O),Cu2O,1235.0,1244.0
+13172-31-1,bromosulfanyl thiohypobromite,Br2S2,-45.99999999999997,-45.99999999999997
+13255-26-0,barium silicate,BaO3Si,1605.0,1605.0
+1327-50-0,1327-50-0,Sb2Te3,600.0,620.0
+1327-53-3,arsenic trioxide,As2O3,274.0,294.0
+13283-01-7,tungsten(vi) chloride,Cl6W,282.0,283.0
+13283-31-3,borane,BH3,-57.99999999999997,-57.99999999999997
+1332-07-6,zinc borate,B2O6Zn3,980.0,980.0
+1332-81-6,"1,3-dioxodistiboxane 1-oxide",O4Sb2,930.0,930.0
+13320-71-3,molybdenum(iv) chloride,Cl4Mo,317.0,317.0
+1333-74-0,hydrogen,H2,-259.2,-259.15999999999997
+1333-78-4,antimony potassium oxide,KO2Sb,1410.0,1410.0
+1344-48-5,mercuric sulfide,HgS,160.0,820.0000000000001
+13444-71-8,periodic acid (hio4),HIO4,125.0,128.0
+13444-85-4,nitrogen triiodide,I3N,-77.99999999999997,-77.99999999999997
+13444-87-6,nitrosyl bromide,BrNO,-55.99999999999997,-55.99999999999997
+13444-96-7,palladium fluoride (PdF2),F2Pd,952.0,952.0
+13445-50-6,diphosphine,H4P2,-98.99999999999996,-98.99999999999996
+13446-03-2,manganese dibromide,Br2Mn,698.0,698.0
+13446-08-7,ctk4b9193,FH4NO3S,245.0,245.0
+13446-09-8,ammonium iodate,H4INO3,150.0,150.0
+13446-18-9,magnesium nitrate hexahydrate,H12MgN2O12,89.0,89.0
+13446-24-7,magnesium pyrophosphate,Mg2O7P2,1395.0,1395.0
+13446-34-9,manganese chloride tetrahydrate,Cl2H2MnO,87.5,87.5
+13446-71-4,13446-71-4,ClO3Rb,324.0,324.0
+13446-75-8,rubidium hydride,HRb,585.0,585.0
+13450-92-5,germanium tetrabromide,Br4Ge,26.0,26.100000000000023
+13450-95-8,germanium tetraiodide,GeI4,146.0,146.0
+13451-05-3,strontium tungsten oxide (SrWO4),O4SrW,1490.0,1490.0
+13451-11-1,tantalum bromide (tabr5),Br5Ta,240.0,265.0
+13451-18-8,tellurium oxide (teo3),O3Te,430.0,430.0
+13451-19-9,terbium trinitrate hexahydrate,H12N3O15Tb,89.0,89.0
+13453-07-1,gold(iii) chloride,AuCl3,102.5,102.5
+13453-40-2,thallium perchlorate (ic),ClO4Tl,501.0,501.0
+13453-49-1,thorium bromide (ThBr4),Br4Th,678.0,679.0
+13453-69-5,lithium metaborate,BLiO2,844.0000000000001,844.0000000000001
+13453-84-4,lithium silicate (Li4SiO4),Li4O4Si,1256.0,1256.0
+13454-74-5,cerium tungsten oxide (Ce2W3O12),Ce2O12W3,1089.0,1089.0
+13454-96-1,platinum(iv) chloride,Cl4Pt,327.0,327.0
+13455-00-0,tetraiododiphosphane,I4P2,123.5,125.5
+13455-01-1,phosphorus triiodide,I3P,61.0,61.200000000000045
+13455-15-7,ptf4,F4Pt,-21.99999999999997,600.0
+13462-88-9,nickel(ii) bromide,Br2Ni,963.0,963.0
+13462-90-3,nickel(ii) iodide,I2Ni,780.0000000000001,800.0000000000001
+13464-37-4,trisodium arsenite,AsNa3O3,320.0,320.0
+13464-38-5,trisodium arsenate,AsNa3O4,1390.0,1390.0
+13464-46-5,13464-46-5,AmCl3,500.0,718.0
+13464-97-6,"hydrazine, nitrate",H5N3O3,70.0,70.0
+13465-15-1,13465-15-1,Cl3InO12,80.0,80.0
+13465-59-3,scandium tribromide,Br3Sc,969.0,969.0
+13465-66-2,selenium tetrafluoride,F4Se,-13.199999999999989,-9.5
+13465-72-0,triiodosilane,HI3Si,8.0,8.0
+13465-73-1,bromosilane,BrSi,-93.99999999999996,-93.99999999999996
+13465-74-2,bromotrichlorosilane,BrCl3Si,-61.99999999999997,-61.99999999999997
+13465-75-3,dibromodichlorosilane,Br2Cl2Si,-45.49999999999997,-45.49999999999997
+13465-76-4,tribromochlorosilane,Br3ClSi,-20.799999999999983,-20.799999999999983
+13465-77-5,"1,1,1,2,2,2-Hexachlorodisilane",Cl6Si2,-1.0,2.5
+13465-78-6,chlorosilane,ClH3Si,-117.99999999999996,-117.99999999999996
+13465-84-4,"silane, tetraiodo-",I4Si,120.5,120.5
+13465-85-5,"silane, trichloroiodo-",Cl3ISi,-59.99999999999997,-59.99999999999997
+13465-93-5,silver tungsten oxide (Ag2WO4),Ag2O4W,620.0,620.0
+13465-95-7,barium perchlorate,BaCl2O8,505.0,505.0
+13465-96-8,"metaphosphoric acid (HPO3), silver(1+) salt",AgHO3P,490.0,490.0
+13469-98-2,yttrium tribromide,Br3Y,904.0,904.0
+13470-04-7,molybdenum strontium oxide (MoSrO4),MoO4Sr,1040.0,1040.0
+13470-06-9,strontium dinitrite,N2O4Sr,388.0,388.0
+13470-08-1,titanium fluoride (TiF3),F3Ti,300.0,300.0
+13470-11-6,tungsten pentabromide,Br5W,286.0,286.0
+13470-13-8,tungsten tetrachloride,Cl4W,300.0,300.0
+13470-14-9,pentachlorotungsten,Cl5W,240.0,253.0
+13470-19-4,uranium tribromide,Br3U,727.0,727.0
+13470-20-7,"uranium bromide (UBr4), (T-4)-",Br4U,519.0,519.0
+13470-22-9,uranium(4+) tetraiodide,I4U,506.0,506.0
+13470-38-7,yttrium iodide (YI3),I3Y,997.0,997.0
+13472-30-5,tetrasodium orthosilicate,Na4O4Si,1018.0,1018.0
+13472-33-8,sodium perrhenate,NaO4Re,300.0,300.0
+13477-00-4,barium chlorate,BaCl2O6,414.0,414.0
+13477-09-3,barium hydride (BaH2),BaH2,1200.0,1200.0
+13477-19-5,13477-19-5,CdO3Si,1252.0,1252.0
+13478-00-7,nickel(ii) nitrate hexahydrate,H12N2NiO12,56.700000000000045,56.700000000000045
+13478-20-1,phosphoryl fluoride,F3OP,-67.99999999999997,-67.99999999999997
+13478-28-9,13478-28-9,CrI2,867.0000000000001,867.0000000000001
+13478-45-0,niobium bromide (NbBr5),Br5Nb,254.0,254.0
+13494-80-9,tellurium,Te,449.51,450.0
+13497-91-1,tetrachlorodiphosphane,Cl4P2,-27.99999999999997,-27.99999999999997
+13498-11-8,(TB-5-12)-Tetrachlorofluorophosphorane,Cl4FP,-131.99999999999997,177.0
+13499-05-3,hafnium tetrachloride,Cl4Hf,827.0000000000001,827.0000000000001
+13510-42-4,rubidium perchlorate,ClO4Rb,550.0,550.0
+13510-49-1,beryllium sulfate,BeO4S,550.0,1127.0
+13517-10-7,boron triiodide,BI3,49.700000000000045,2593.0
+13517-13-0,"1,1,1,2,2,2-Hexabromodisilane",Br6Si2,95.0,95.0
+13520-68-8,"ferrous nitrate, hexahydrate",FeH12N2O12,60.5,60.5
+13520-76-8,"tungsten chloride oxide (WCl2O2), (T-4)-",Cl2O2W,265.0,265.0
+13520-77-9,tungsten tetrabromide monoxide,Br4H4OW,277.0,277.0
+13520-78-0,tungsten chloride oxide (WCl4O),Cl4OW,209.0,210.0
+13520-83-7,uranyl nitrate hexahydrate,H2N2O9U,60.0,60.0
+13530-65-9,zinc chromate,CrO4Zn,316.0,316.0
+13536-53-3,praseodymium bromide,Br3Pr,693.0,693.0
+13536-59-9,hydrobromic acid-d,BrH,-87.53999999999996,-87.53999999999996
+13536-61-3,sulfuryl bromide fluoride,BrFO2S,-85.99999999999997,-85.99999999999997
+13536-73-7,erbium bromide (ErBr3),Br3Er,950.0,950.0
+13536-84-0,uranyldifluoride,F2H2O2U,300.0,300.0
+13537-18-3,thulium trichloride,Cl3Tm,821.0000000000001,845.0000000000001
+13550-49-7,ammonia-d3,H3N,-74.14999999999998,-74.14999999999998
+13550-52-2,didysprosium tritungsten dodecaoxide,Dy2O12W3,1338.0,1338.0
+13566-12-6,yttrium vanadate,O4VY,1810.0,1810.0
+13569-43-2,13569-43-2,BrGeH3,-31.99999999999997,-31.99999999999997
+13569-62-5,plutonium;trichloride,Cl3Pu,760.0000000000001,760.0000000000001
+13569-71-6,rhenium chloride (ReCl4),Cl4Re,350.0,350.0
+13569-75-0,triiodochromium,CrI3,857.0000000000001,857.0000000000001
+13569-80-7,dysprosium fluoride (DyF3),DyF3,1154.0,1157.0
+13572-93-5,gallium hydride (GaH3),GaH3,-15.0,-15.0
+13573-02-9,"germane, iodo-",GeH3I,-15.0,-15.0
+13573-08-5,germanium diiodide,GeI2,428.0,460.0
+13587-16-1,lithium deuteride,HLi,694.0,694.0
+13587-51-4,deuteriosilicon,HSi,63.0,63.0
+13596-23-1,octachlorotrisilane,Cl8Si3,-66.99999999999997,-66.99999999999997
+13596-35-5,rhenium(v) chloride,Cl5Re,220.0,260.0
+13597-19-8,13597-19-8,CeO4V,1100.0,1100.0
+13597-20-1,"niobium chloride oxide (NbCl3O), (T-4)-",Cl3NbO,428.0,428.0
+13597-46-1,zinc selenite,O3SeZn,621.0,621.0
+13597-56-3,13597-56-3,O4WZn,1220.0,1220.0
+13597-99-4,beryllium dinitrate,BeN2O6,30.0,60.5
+13598-33-9,strontium hydride,H2Sr,1050.0,1050.0
+13598-36-2,phosphonic acid,H3O3P,73.0,74.40000000000003
+13598-42-0,"silane, iodo-",H3ISi,-56.99999999999997,-56.49999999999997
+13637-65-5,chlorogermane,ClGeH3,-51.99999999999997,-51.99999999999997
+13637-68-8,molybdenum dichloride dioxide,Cl2H2MoO2,176.0,298.0
+13637-71-3,nickel(2+) diperchlorate,Cl2NiO8,140.0,140.0
+13637-84-8,sulfuryl chloride fluoride,ClFO2S,-124.7,-124.7
+13637-87-1,chlorodifluoroamine,ClF2N,-194.99999999999997,-194.99999999999997
+13693-05-5,hexafluoroplatinum(2-),F6Pt,61.30000000000001,61.30000000000001
+13693-06-6,plutonium hexafluoride,F6Pu,50.75,51.60000000000002
+13693-07-7,hexafluororhodium,F6Rh,70.0,70.0
+13693-08-8,hexafluororuthenium,F6Ru,54.0,54.0
+13693-09-9,xenon hexafluoride,F6Xe,49.25,49.48000000000002
+13701-67-2,13701-67-2,B2Cl4,-92.59999999999997,-92.59999999999997
+13701-86-5,"tungsten bromide (WBr6), (OC-6-11)-",Br6W,309.0,309.0
+13706-09-7,phosphorothioic bromide difluoride,BrF2PS,-136.89999999999998,-136.89999999999998
+13706-10-0,phosphorothioic dibromide fluoride,Br2FPS,-75.19999999999999,-75.19999999999999
+13708-63-9,terbium fluoride (TbF3),F3Tb,1175.0,1175.0
+13708-80-0,americiumtrifluoride,AmF3,1393.0,1393.0
+13709-31-4,"vanadium, trifluorooxo-, (T-4)-",F3OV,300.0,300.0
+13709-32-5,peroxydisulfuryl fluoride,F2O6S2,-55.39999999999998,-55.39999999999998
+13709-35-8,difluorodisulfane,F2S2,-132.99999999999997,-132.99999999999997
+13709-36-9,xenon difluoride,F2Xe,136.0,136.0
+13709-42-7,neodymium fluoride (NdF3),F3Nd,1377.0,1410.0
+13709-45-0,promethium fluoride (PmF3),F3Pm,1338.0,1338.0
+13709-46-1,praseodymium fluoride,F3Pr,1370.0,1399.0
+13709-47-2,scandium fluoride,F3Sc,1530.0,1552.0
+13709-49-4,yttrium fluoride,F3Y,1143.0,1155.0
+13709-52-9,hafnium tetrafluoride,F4Hf,762.0000000000001,1025.0
+13709-54-1,sulfur tetrafluoride oxide,F4OS,-99.59999999999997,-99.59999999999997
+13709-56-3,13709-56-3,F4Pu,1037.0,1037.0
+13709-61-0,xenon tetrafluoride,F4Xe,135.0,135.0
+13718-22-4,13718-22-4,MoORb,930.0,958.0
+13718-70-2,iron(ii) molybdate,FeMoO4,1115.0,1115.0
+13759-10-9,silicon disulfide,S2Si,1090.0,1090.0
+13759-83-6,samarium trinitrate hexahydrate,H12N3O15Sm,78.0,78.0
+13759-87-0,tribromosamarium,Br3Sm,640.0,640.0
+13759-90-5,13759-90-5,EuI3,875.0000000000001,875.0000000000001
+13759-92-7,13759-92-7,Cl3EuH12O6,850.0000000000001,850.0000000000001
+13760-41-3,protactinium chloride (PaCl5),Cl5Pa,306.0,306.0
+13760-78-6,holmium fluoride,F3Ho,1143.0,1145.0
+13760-79-7,thulium fluoride,F3Tm,1158.0,1158.0
+13760-80-0,ytterbium fluoride,F3Yb,1157.0,1207.0
+13760-81-1,lutetium fluoride,F3Lu,1182.0,1184.0
+13760-83-3,erbium fluoride,ErF3,1146.0,1146.0
+13762-14-6,cobalt molybdate,CoMoO4,1040.0,1040.0
+13762-65-7,ctk0f3485,Cl2H12N4O9,137.0,137.0
+13765-03-2,lithium iodate,ILiO3,430.0,450.0
+13765-24-7,samarium fluoride,F3Sm,1306.0,1397.0
+13765-25-8,europium fluoride (EuF3),EuF3,647.0,647.0
+13765-26-9,gadolinium fluoride,F3Gd,1231.0,1232.0
+13765-74-7,molybdenum silver oxide (MoAg2O4),Ag2MoO4,483.0,483.0
+13766-47-7,tungsten tetrafluoride,F4W,2.5,2.5
+13767-34-5,13767-34-5,CuMoO4,500.0,500.0
+13768-38-2,osmium hexafluoride,F6Os,33.400000000000034,33.400000000000034
+13768-86-0,selenium trioxide,O3Se,118.0,118.0
+13768-94-0,dibromosilane,Br2H2Si,-70.09999999999997,-70.09999999999997
+13769-20-5,europium(ii) chloride,Cl2Eu,731.0,738.0
+13769-36-3,13769-36-3,Br2GeH2,-15.0,-15.0
+13769-75-0,chlorodifluorophosphorus oxide,ClF2OP,-96.39999999999998,-96.39999999999998
+13769-76-1,phosphoric dichloride fluoride,Cl2FOP,-80.09999999999997,-80.09999999999997
+13770-56-4,hypodiarsenous tetraiodide,As2I4,135.5,137.0
+13774-85-1,"xenon fluoride oxide (XeF4O), (SP-5-21)-",F4OXe,-46.19999999999999,-46.19999999999999
+13774-92-0,imidogen,HN,93.0,93.0
+13775-18-3,uranium iodide (UI3),I3U,766.0000000000001,766.0000000000001
+13775-80-9,hydrazine monohydrobromide,BrH5N2,84.0,84.0
+13776-62-0,"nitrogen fluoride (N2F2), [N(E)]- (9CI)",F2N2,-172.14999999999998,-171.99999999999997
+13779-10-7,promethium chloride (PmCl3),Cl3Pm,655.0,655.0
+13779-92-5,niobium iodide (NbI5),I5Nb,327.0,327.0
+13780-06-8,calcium nitrite,CaN2O4,390.0,392.0
+13780-48-8,europium (ii) bromide,Br2Eu,683.0,683.0
+13780-57-9,sulfur chloride pentafluoride,ClF5S,-63.99999999999997,-63.99999999999997
+13812-43-6,"nitrogen fluoride (N2F2), (Z)-",F2N2,-186.99999999999997,-186.99999999999997
+13813-19-9,sulfuric acid-d2,H2O4S,-38.99999999999997,-38.99999999999997
+13813-23-5,praseodymium iodide,I3Pr,733.0,738.0
+13813-25-7,samarium(iii) iodide,I3Sm,820.0000000000001,850.0000000000001
+13813-40-6,terbium iodide (TbI3),I3Tb,955.0,955.0
+13813-41-7,holmium iodide (HoI3),HoI3,994.0,1010.0
+13813-42-8,erbium iodide (ErI3),ErI3,1014.0,1020.0
+13813-43-9,thulium iodide (TmI3),I3Tm,1015.0,1021.0
+13813-45-1,lutetium iodide (LuI3),I3Lu,1050.0,1050.0
+13813-47-3,americium iodide (AmI3),AmI3,950.0,950.0
+13814-75-0,tetrachlorooxomolybdenum,Cl4H4MoO,97.0,105.0
+13814-76-1,rhenium chloride oxide (ReCl4O),Cl4ORe,29.30000000000001,29.30000000000001
+13816-38-1,"stibine, iodothioxo-",ISSb,392.0,400.0
+13818-75-2,gadolinium tribromide,Br3Gd,775.5000000000001,785.0000000000001
+13818-89-8,13818-89-8,Ge2H6,-108.99999999999996,-108.99999999999996
+13819-84-6,mof5,F5Mo,45.0,45.670000000000016
+13823-29-5,thorium nitrate,N4O12Th,101.0,101.0
+13824-36-7,13824-36-7,F2H2Si,-121.99999999999996,-119.09999999999997
+13824-74-3,diphosphorus tetrafluoride,F4P2,-86.49999999999997,-86.49999999999997
+13825-76-8,holmium bromide (HoBr3),Br3Ho,914.0,919.0
+13826-83-0,ammonium tetrafluoroborate,BF4H4N,230.0,230.0
+13827-32-2,sulfur oxide,OS,179.5,179.5
+13842-83-6,13842-83-6,F3Pu,1396.0,1396.0
+13842-93-8,"technetium fluoride (tcf6), (oc-6-11)-",F6Tc,37.400000000000034,37.400000000000034
+13842-94-9,13842-94-9,F2Zr,902.0,902.0
+13847-65-9,trifluoroamine oxide,F3NO,-160.99999999999997,-159.99999999999997
+13847-66-0,thallium azide (Tl(N3)),N3Tl,334.0,334.0
+13859-65-9,phosphorous trifluoride- nickel(4:1),F12NiP4,-54.99999999999997,-54.99999999999997
+13863-41-7,bromine chloride,BrCl,-65.99999999999997,158.0
+13870-13-8,"silicic acid (H4SiO4), hafnium(4+) salt (1:1)",H4HfO4Si,2758.0,2758.0
+13874-75-4,samarium dichloride,Cl2Sm,855.0000000000001,858.0000000000001
+13874-77-6,ytterbium dichloride,Cl2Yb,702.0,721.0
+13918-37-1,13918-37-1,Fe2H4O4Si,1205.0,1205.0
+13940-63-1,germanium fluoride (GeF2),F2Ge,110.0,111.85000000000002
+13965-73-6,diboron tetrafluoride,B2F4,-55.99999999999997,-55.99999999999997
+13973-87-0,bromine azide,BrN3,45.0,45.0
+13973-88-1,chlorine azide,ClN3,-99.99999999999996,-99.99999999999996
+13983-20-5,deuterium hydride,H2,-256.54999999999995,-256.54999999999995
+13986-26-0,zirconium iodide,I4Zr,499.0,500.0
+14034-79-8,hypofluorous acid,FHO,-117.14999999999998,-117.14999999999998
+140456-78-6,ammonium dinitramide,H4N4O4,91.0,93.0
+14049-36-6,chlorotrifluorosilane,ClF3Si,-137.99999999999997,-137.99999999999997
+14055-74-4,diiodomolybdenum,I2Mo,700.0,700.0
+14055-75-5,molybdenum iodide (MoI3),I3Mo,927.0,927.0
+14066-19-4,phosphate(2-),HO4P,225.5,225.5
+14066-20-7,dihydrogen phosphate,H2O4P,213.95000000000005,213.95000000000005
+14077-39-5,europium(ii) fluoride,EuF2,1380.0,1380.0
+14104-45-1,hydriodic acid-d,HI,-51.92999999999998,-51.92999999999998
+14177-51-6,nickel tungstate,NiO4W,1420.0,1420.0
+14177-55-0,nickel(2+) dioxido(dioxo)molybdenum,MoNiO4,1310.0,1310.0
+14280-30-9,hydroxide,HO,175.5,175.5
+14298-32-9,neodymium phosphate,NdO4P,2100.0,2100.0
+14314-42-2,water-18o,H2O,0.2800000000000295,0.2800000000000295
+14332-28-6,nitroxyl,HNO,-163.59999999999997,-163.59999999999997
+14335-33-2,14335-33-2,H3O4P,46.0,46.0
+14335-40-1,phosphorous chloride difluoride,ClF2P,-164.79999999999998,-164.79999999999998
+14337-12-3,tetrachloroaurate,AuCl4,170.75,170.75
+14343-69-2,azide,N3,119.5,119.5
+14374-77-7,willemite,O4SiZn2,1512.0,1512.0
+14448-38-5,hyponitrous acid,H2N2O2,137.0,137.0
+14456-47-4,terbium(3+) tribromide,Br3Tb,830.0000000000001,830.0000000000001
+14456-48-5,dysprosium bromide (DyBr3),Br3Dy,879.0000000000001,881.0000000000001
+14456-51-0,thulium bromide (TmBr3),Br3Tm,954.0,954.0
+14456-53-2,lutetium tribromide,Br3Lu,1025.0,1025.0
+14457-70-6,selenium dichloride,Cl2Se,76.5,76.5
+14457-87-5,cerium bromide,Br3Ce,732.0,732.0
+14474-33-0,scandium triiodide,I3Sc,953.0,953.0
+14483-19-3,diopside,CaH2MgO3Si,1715.0,1715.0
+14521-14-3,octafluorotrisilane,F8Si3,-1.1999999999999886,-1.1999999999999886
+14521-18-7,ruthenium fluoride (RuF5),F5Ru,101.0,101.0
+14545-72-3,chlorine nitrate,ClNO3,-106.99999999999996,-106.99999999999996
+14621-11-5,octabromocyclotetraphosphazene,Br8N4P4,202.0,202.0
+14644-61-2,zirconium sulfate,O8S2Zr,410.0,410.0
+14691-44-2,14691-44-2,Ge3H8,-105.59999999999997,-105.59999999999997
+14693-81-3,tantalum iodide (TaI5),I5Ta,496.0,496.0
+14721-21-2,cupric chlorate,Cl2CuO6,65.0,65.0
+14779-70-5,"germane, tribromo-",Br3GeH,-24.99999999999997,-24.99999999999997
+14797-73-0,perchlorate,ClO4,262.5,262.5
+14868-53-2,14868-53-2,H12Si5,-72.79999999999998,-72.79999999999998
+14884-42-5,chromium fluoride (CrF5),CrF5,34.0,34.0
+14885-60-0,tritium monohydride,H2,-254.7,-254.7
+14940-65-9,tritiated water,H2O,3.8100000000000023,4.480000000000018
+14977-61-8,(T-4)-Dichlorodioxochromium,Cl2CrO2,-96.66666999999998,-96.49999999999996
+14984-81-7,selenonyl fluoride,F2O2Se,-99.49999999999996,-99.49999999999996
+14986-21-1,hexachlorodisiloxane,Cl6OSi2,-32.99999999999997,-27.99999999999997
+14986-57-3,14986-57-3,FKO2S,100.0,100.0
+14996-02-2,hydrogen sulfate,HO4S,217.5,217.5
+15120-17-9,sodium metaarsenate,AsNaO3,605.0,605.0
+15179-32-5,"sulfur fluoride hypofluorite (SF5(FO)), (OC-6-21)-",F6OS,-85.99999999999997,-85.99999999999997
+15192-26-4,"tellurium fluoride (TeF4), (T-4)-",F4Te,129.0,129.60000000000002
+15230-48-5,dichlorogermane,Cl2GeH2,-67.99999999999997,-67.99999999999997
+15238-00-3,cobalt iodide (CoI2),CoI2,495.0,520.0
+15474-63-2,dysprosium(iii) iodide,DyI3,955.0,978.0
+15572-25-5,thallium selenide (Tl2Se),SeTl2,340.0,340.0
+15593-82-5,"silicic acid (h6si2o7), hexasodium salt",Na6O7Si2,1123.0,1123.0
+15597-40-7,phosphorus bromide difluoride,BrF2P,-133.79999999999998,-133.79999999999998
+15597-63-4,phosphorus dichloromonofluoride,Cl2FP,-144.2,-143.99999999999997
+15829-53-5,mercurous oxide,Hg2O,100.0,100.0
+15851-44-2,cadmium tellurite,CdO3Te,695.0,695.0
+1590-87-0,disilane,H6Si2,-131.99999999999997,-129.39999999999998
+16853-85-3,lithium aluminium hydride,AlH4Li,102.5,102.5
+16871-80-0,nitrosyl hexachloroantimonate(1-),Cl6NOSb,180.0,180.0
+16872-11-0,fluoroboric acid,BF4H,-89.99999999999997,-89.99999999999997
+16887-00-6,chloride,Cl,247.5,247.5
+16893-85-9,sodium fluorosilicate,F6Na2Si,846.0000000000001,847.0000000000001
+16919-18-9,hexafluorophosphate,F6P,152.5,152.5
+16919-58-7,ammonium hexachloroplatinate(iv),Cl6H8N2Pt,380.0,380.0
+16921-30-5,potassium hexachloroplatinate(iv),Cl6K2Pt,250.0,250.0
+16924-00-8,dipotassium heptafluorotantalate,F7K2Ta,730.0,775.0000000000001
+16925-25-0,sodium hexafluoroantimonate,F6NaSb,350.0,350.0
+16940-66-2,sodium borohydride,BH4Na,36.0,505.0
+16940-81-1,hexafluorophosphoric acid,F6HP,129.0,129.0
+16941-12-1,chloroplatinic acid,Cl6H2Pt,60.0,207.0
+16949-15-8,lithium borohydride,BH4Li,268.0,278.5
+16984-48-8,fluoride,F,103.5,103.5
+17029-21-9,heptafluororhenium,F7Re,48.30000000000001,48.30000000000001
+17242-52-3,potassium amide,H2KN,335.0,335.0
+17256-78-9,hydroxylamine hydrofluoride,FH4NO,90.0,90.0
+17599-81-4,cuprous sulfate,Cu2O4S,400.0,400.0
+17655-31-1,amide anion,H2N,209.5,209.5
+17778-80-2,atomic oxygen,O,118.25,118.25
+18088-11-4,18088-11-4,HORb2,505.0,505.0
+18282-10-5,stannic oxide,O2Sn,1630.0,1630.0
+18356-71-3,"silane, dichlorodifluoro-",Cl2F2Si,-43.99999999999997,-43.99999999999997
+18618-55-8,18618-55-8,CeCl3H14O7,103.0,103.0
+18820-29-6,manganese(ii) sulfide,MnS,1530.0,1530.0
+19357-86-9,ytterbium(ii) iodide,I2Yb,772.0000000000001,772.0000000000001
+20193-56-0,trichlorotungsten,Cl3W,550.0,550.0
+20281-00-9,cesium oxide,Cs2O,4.330000000000041,495.0
+20405-64-5,copper(i) selenide,Cu2Se,1113.0,1113.0
+20461-54-5,iodide,I,113.20000000000005,113.20000000000005
+20548-54-3,calcium sulfide,CaS,2524.0,2525.0
+20601-83-6,mercury selenide (HgSe),HgSe,667.0,667.0
+20667-12-3,silver oxide (Ag2O),Ag2O,827.0000000000001,827.0000000000001
+20762-60-1,potassium azide,KN3,354.0,354.0
+20859-73-8,aluminum phosphide,AlP,2550.0,2550.0
+20955-11-7,20955-11-7,F6FeNa3,951.0,951.0
+21109-95-5,barium sulfide,BaS,2227.0,2227.0
+21324-40-3,lithium hexafluorophosphate,F6LiP,194.29,194.29
+21351-79-1,cesium hydroxide,CsHO,272.22222,342.30000000000007
+21651-19-4,tin(ii) oxide,OSn,977.0,1080.0
+21908-53-2,mercuric oxide,HgO,500.0,500.0
+22015-35-6,europium iodide (EuI2),EuI2,510.0,580.0
+22398-80-7,indium phosphide,InP,1062.0,1070.0
+22441-45-8,"arsorane, pentachloro-",AsCl5,-49.99999999999997,-49.99999999999997
+22750-57-8,cesium azide,CsN3,326.0,326.0
+22756-36-1,rubidium azide (Rb(N3)),N3Rb,317.0,317.0
+22831-39-6,magnesium silicide,Mg2Si,1102.0,1102.0
+22831-42-1,aluminum arsenide (alas),AlAs,1740.0,1740.0
+23268-00-0,hydrazine dihydrobromide,Br2H6N2,199.0,199.0
+23414-72-4,zinc permanganate,Mn2O8Zn,97.5,97.5
+23678-44-6,chlorotriammineplatinum(1+),ClH10N3Pt,57.5,57.5
+2404-52-6,thiophosphoryl fluoride,F3PS,-148.79999999999998,-148.79999999999998
+2406-52-2,stannane,H2Sn,-145.99999999999997,-145.99999999999997
+2466-09-3,pyrophosphoric acid,H4O7P2,61.0,71.5
+25152-52-7,aluminum antimonide,AlSb,1065.0,1065.0
+2524-02-9,thiophosphoryl difluorochloride,ClF2PS,-155.2,-155.2
+25324-56-5,tin phosphide,PSn,540.0,540.0
+2551-62-4,sulfur hexafluoride,F6S,-50.79999999999998,-50.79999999999998
+25658-43-9,uranium nitride (un),NU,2805.0,2805.0
+25764-08-3,cerium nitride (cen),CeN,2557.0,2557.0
+2644-70-4,hydrazine hydrochloride,ClH5N2,88.0,89.0
+26628-22-8,sodium azide,N3Na,275.0,275.0
+2696-92-6,nitrosyl chloride,ClNO,-64.49999999999997,-59.599999999999966
+2699-79-8,sulfonyl fluoride,F2O2S,-135.81999999999996,-135.55556
+27016-73-5,arsanylidynecobalt,AsCo,1180.0,1200.0
+27016-75-7,nickeline,AsNi,967.0,967.0
+27218-16-2,(chlorooxy)chlorane trioxide,Cl2O4,-116.99999999999996,-116.99999999999996
+28950-34-7,tetranitrogen tetrasulfide,N4S4,178.20000000000005,179.0
+2950-45-0,nitrogen chloride phosphide ((npcl2)4),Cl8N4P4,123.5,123.5
+302-01-2,hydrazine,H4N2,1.5400000000000205,2.22222000000005
+31052-43-4,dirubidium selenide,Rb2Se,733.0,733.0
+31219-53-1,arsine oxide,AsH3O,189.0,189.0
+31234-26-1,"rhenium chloride (ReCl6), (OC-6-11)-",Cl6Re,29.0,29.0
+31323-44-1,octachlorotrisiloxane,Cl8O2Si3,-46.99999999999997,-46.99999999999997
+31576-40-6,"osmium fluoride (OsF5), (SP-5-11)-",F5Os,70.0,70.0
+32248-43-4,samarium iodide (SmI2),I2Sm,520.0,520.0
+3251-23-8,copper dinitrate,CuN2O6,255.0,255.5
+32823-06-6,aluminum metaphosphate;,AlO9P3,1525.0,1525.0
+35576-91-1,nitrosamide,H2N2O,62.0,62.0
+3618-05-1,diazene,H2N2,162.5,162.5
+36377-94-3,ctk4h6371,DyI2,659.0,659.0
+36835-58-2,silylsilane,H6Si2,-132.59999999999997,-132.59999999999997
+37265-86-4,barium tungsten yttrium oxide (Ba3WY2O9),Ba3O9WY2,1470.0,1470.0
+37501-24-9,iridium fluoride (IrF4),F4Ir,106.0,106.0
+3811-04-9,potassium chlorate,ClKO3,356.0,368.0
+39416-30-3,"vanadate (VO44-), barium (1:2), (T-4)-",BaOV,707.0,707.0
+3982-91-0,thiophosphoryl chloride,Cl3PS,-36.19999999999999,-34.99999999999997
+4109-96-0,dichlorosilane,Cl2H2Si,-121.99999999999996,-121.99999999999996
+507-16-4,thionyl bromide,Br2OS,-51.99999999999997,-49.99999999999997
+50801-97-3,samarium bromide (SmBr2),Br2Sm,669.0,669.0
+5341-61-7,hydrazine dihydrochloride,Cl2H6N2,197.0,197.0
+53731-35-4,53731-35-4,MnO7P2,1196.0,1196.0
+5470-11-1,hydroxylamine hydrochloride,ClH4NO,151.0,151.0
+5714-22-7,disulfur decafluoride,F10S2,-92.22221999999996,-52.69999999999999
+60864-26-8,thulium(ii) iodide,I2Tm,756.0000000000001,756.0000000000001
+6303-21-5,phosphinic acid,HO2P,24.0,26.5
+6484-52-2,ammonium nitrate,H4N2O3,169.60000000000002,169.70000000000005
+68186-90-3,C.I. Pigment Brown 24,Cr2O8Sb2Ti,1000.0,1000.0
+68187-11-1,Aluminum chromium cobalt oxide,Al2CoCr2O7,1000.0,1000.0
+6834-92-0,sodium metasilicate,Na2O3Si,1089.0,1089.0
+7439-90-9,krypton,Kr,-157.36999999999998,-156.99999999999997
+7440-01-9,neon,Ne,-248.7,-248.58999999999995
+7440-21-3,silicon,Si,1410.0,1414.0
+7440-36-0,antimony,Sb,630.0,630.628
+7440-37-1,argon,Ar,-189.34999999999997,-189.2
+7440-38-2,arsenic,As,612.77778,817.0000000000001
+7440-42-8,boron,B,2077.0,2300.0
+7440-56-4,germanium,Ge,937.2,938.25
+7440-59-7,helium,He,-272.2,-272.04999999999995
+7440-63-3,xenon,Xe,-111.99999999999996,-111.74999999999996
+7440-68-8,astatine,At,302.0,302.0
+7446-07-3,tellurium dioxide,O2Te,733.0,733.0
+7446-08-4,selenium dioxide,O2Se,340.0,360.0
+7446-09-5,sulfur dioxide,O2S,-75.55555999999999,-72.39999999999998
+7446-11-9,sulfur trioxide,O3S,16.80000000000001,28.17500000000001
+7446-14-2,lead(ii) sulfate,O4PbS,1087.0,1170.0
+7446-27-7,"phosphoric acid, lead(2+) salt (2:3)",H3O4PPb,1014.0,1014.0
+7487-88-9,magnesium sulfate,MgO4S,1124.0,1137.0
+7488-51-9,lead selenite,O3PbSe,500.0,500.0
+7488-55-3,stannous sulfate,O4SSn,360.0,360.0
+7488-56-4,selenium disulfide,S2Se,100.0,100.0
+7553-56-2,iodine,I2,113.55,114.0
+7580-67-8,lithium hydride,HLi,680.0,692.0
+75926-26-0,"1,2,3,4,5,6,7,8-Hexathiadiselenocane",S6Se2,121.5,121.5
+7601-90-3,perchloric acid,ClHO4,-111.99999999999996,-17.0
+7632-51-1,vanadium tetrachloride,Cl4V,-27.99999999999997,-25.69999999999999
+7637-07-2,boron trifluoride,BF3,-126.79999999999998,-126.66666999999998
+7646-69-7,sodium hydride,HNa,638.0,800.0000000000001
+7646-79-9,7646-79-9,Cl2Co,735.0,737.0
+7647-01-0,hydrochloric acid,ClH,-114.17,-29.99999999999997
+7647-10-1,palladium chloride,Cl2Pd,679.0,679.0
+7647-19-0,pentafluorophosphorane,F5P,-93.79999999999998,-93.79999999999998
+7664-38-2,phosphoric acid,H3O4P,31.17500000000001,42.400000000000034
+7664-39-3,hydrofluoric acid,FH,-83.54999999999998,-83.14999999999998
+7664-41-7,ammonia,H3N,-78.19999999999999,-77.69999999999999
+7664-93-9,sulfuric acid,H2O4S,4.15500000000003,10.310000000000002
+7681-55-2,sodium iodate,INaO3,422.0,422.0
+7681-65-4,copper(i) iodide,CuI,591.0,606.0
+7693-26-7,potassium hydride,HK,400.0,619.0
+7693-27-8,magnesium hydride,H2Mg,327.0,327.0
+7697-37-2,nitric acid,HNO3,-42.222219999999965,-41.599999999999966
+7698-05-7,deuterium chloride,ClH,-114.71999999999996,-114.71999999999996
+7699-43-6,chlorozirconyl,Cl2H2OZr,260.0,260.0
+7704-34-9,sulfur,S,13.254999999999995,116.40000000000003
+7719-09-7,thionyl chloride,Cl2OS,-104.49999999999996,-100.99999999999996
+7719-12-2,phosphorus trichloride,Cl3P,-112.22221999999996,-92.99999999999996
+7720-83-4,"titanium iodide (TiI4), (T-4)-",I4Ti,150.0,155.0
+7722-64-7,potassium permanganate,KMnO4,240.0,240.0
+7722-84-1,hydrogen peroxide,H2O2,-20.214999999999975,-0.42999999999995
+7723-14-0,phosphorus,P,-44.44999999999999,590.0
+7726-95-6,bromine,Br2,-13.074999999999989,-7.199999999999989
+7727-18-6,vanadium oxytrichloride,Cl3OV,-78.99999999999997,-76.99999999999997
+7727-37-9,nitrogen,N2,-210.01,-209.84999999999997
+7727-43-7,barium sulfate,BaO4S,1580.0,1580.0
+7732-18-5,water,H2O,0.0,0.002520000000004
+7757-87-1,trimagnesium diphosphate,Mg3O8P2,1184.0,1184.0
+7758-01-2,potassium bromate,BrKO3,350.0,434.0
+7758-05-6,potassium iodate,IKO3,560.0,560.0
+7758-87-4,calcium phosphate,Ca3O8P2,1670.0,1670.0
+7758-97-6,lead chromate,CrO4Pb,844.0000000000001,844.0000000000001
+7758-98-7,copper sulfate,CuO4S,590.0,590.0
+7758-99-8,copper(ii) sulfate pentahydrate,CuH10O9S,110.0,110.0
+7759-00-4,manganese silicate,MnO3Si,1291.0,1291.0
+7759-02-6,strontium sulfate,O4SSr,1605.0,1606.0
+7775-41-9,silver fluoride,AgF,435.0,435.0
+7778-18-9,calcium sulfate,CaO4S,1450.0,1460.0
+7778-39-4,arsenic acid,AsH3O4,35.0,36.10000000000002
+7778-43-0,disodium arsenate,AsHNa2O4,57.0,57.0
+7778-44-1,calcium arsenate,As2Ca3O8,1455.0,1455.0
+7778-74-7,potassium perchlorate,ClKO4,525.0,525.0
+7779-88-6,zinc nitrate,N2O6Zn,-17.99999999999997,-17.99999999999997
+7782-39-0,deuterium,H2,-254.42,-254.42
+7782-41-4,fluorine,F2,-219.67,-217.95
+7782-44-7,oxygen,O2,-218.78999999999996,-218.34999999999997
+7782-49-2,selenium,Se,193.5,220.8
+7782-50-5,chlorine,Cl2,-105.49999999999996,-100.99999999999996
+7782-61-8,iron[iii] nitrate,FeH18N3O18,47.0,47.0
+7782-63-0,ferrous sulfate heptahydrate,FeH14O11S,64.5,64.5
+7782-64-1,manganese difluoride,F2Mn,900.0000000000001,930.0
+7782-65-2,germane,GeH4,-166.11111,-164.99999999999997
+7782-68-5,iodic acid,HIO3,110.0,110.0
+7782-77-6,nitrous acid,HNO2,42.35000000000002,42.35000000000002
+7782-79-8,hydrazoic acid,HN3,-79.99999999999997,-79.99999999999997
+7782-89-0,lithium amide,H2LiN,380.0,390.0
+7782-92-5,sodamide,H2NNa,210.0,210.0
+7782-94-7,nitramide,H2N2O2,149.5,149.5
+7783-00-8,selenious acid,H2O3Se,70.0,70.0
+7783-06-4,hydrogen sulfide,H2S,-85.55555999999999,-82.29999999999998
+7783-07-5,hydrogen selenide,H2Se,-66.11110999999997,-65.72999999999999
+7783-08-6,selenic acid,H2O4Se,58.0,58.0
+7783-09-7,hydrogen telluride,H2Te,-56.99999999999997,-48.99999999999997
+7783-26-8,trisilane,H8Si3,-117.39999999999998,-117.39999999999998
+7783-29-1,tetrasilane,H10Si4,-89.99999999999997,-89.89999999999998
+7783-34-8,7783-34-8,H2HgN2O7,79.0,79.0
+7783-41-7,oxygen difluoride,F2O,-223.888889,-223.74999999999997
+7783-42-8,thionyl fluoride,F2OS,-129.49999999999997,-119.99999999999996
+7783-43-9,ag-h-11844,F2OSe,14.5,15.0
+7783-44-0,fluorine dioxide,F2O2,-163.49999999999997,-159.99999999999997
+7783-46-2,lead fluoride,F2Pb,824.0000000000001,830.0000000000001
+7783-47-3,stop,F2Sn,213.0,215.0
+7783-49-5,7783-49-5,F2Zn,872.0000000000001,872.0000000000001
+7783-50-8,ferric fluoride,F3Fe,367.0,367.0
+7783-52-0,indium fluoride,F3In,1172.0,1172.0
+7783-54-2,nitrogen trifluoride,F3N,-208.49999999999997,-206.66666699999996
+7783-55-3,phosphorus trifluoride,F3P,-159.99999999999997,-151.49999999999997
+7783-56-4,antimony trifluoride,F3Sb,287.0,292.0
+7783-58-6,tetrafluorogermane,F4Ge,-15.0,-15.0
+7783-59-7,"plumbane, tetrafluoro-",F4Pb,600.0,600.0
+7783-60-0,sulfur tetrafluoride,F4S,-124.99999999999996,-120.55556
+7783-61-1,"silane, tetrafluoro-",F4Si,-95.7,-90.2
+7783-62-2,stannic fluoride,F4Sn,442.0,442.0
+7783-63-3,titanium tetrafluoride,F4Ti,377.0,377.0
+7783-64-4,zirconium fluoride,F4Zr,910.0,1205.0
+7783-66-6,iodine pentafluoride,F5I,9.430000000000009,9.430000000000009
+7783-68-8,niobium pentafluoride,F5Nb,80.0,80.0
+7783-70-2,antimony(v) fluoride,F5Sb,8.300000000000011,8.300000000000011
+7783-71-3,tantalum pentafluoride,F5Ta,96.5,96.90000000000003
+7783-72-4,vanadium pentafluoride,F5V,19.5,19.5
+7783-75-7,"iridium fluoride (IrF6), (OC-6-11)-",F6Ir,44.0,44.0
+7783-77-9,molybdenum hexafluoride,F6Mo,17.0,17.5
+7783-79-1,selenium hexafluoride,F6Se,-50.79999999999998,-50.555559999999986
+7783-82-6,tungsten hexafluoride,F6W,1.900000000000034,2.5
+7783-83-7,ammonium ferric sulfate dodecahydrate,FeH28NO20S2,37.0,37.0
+7783-86-0,iron iodide (FeI2),FeI2,594.0,594.0
+7783-95-1,silver fluoride (AgF2),AgF2,690.0,690.0
+7784-05-6,silver selenite,Ag2O3Se,530.0,530.0
+7784-09-0,silver phosphate,AgH3O4P,849.0000000000001,1012.0
+7784-18-1,aluminum fluoride,AlF3,1291.0,1291.0
+7784-25-0,alum ammonium,AlH4NO8S2,94.5,94.5
+7784-26-1,ammonia alum,AlH28NO20S2,90.0,94.5
+7784-33-0,arsenous tribromide,AsBr3,31.100000000000023,304.05000000000007
+7784-34-1,arsenic(iii) chloride,AsCl3,-16.0,-16.0
+7784-35-2,arsenic trifluoride,AsF3,-5.899999999999977,-5.899999999999977
+7784-36-3,arsenic pentafluoride,AsF5,-79.79999999999998,-79.79999999999998
+7784-40-9,schultenite,AsHO4Pb,280.0,280.0
+7784-41-0,potassium arsenate,AsH2KO4,288.0,288.0
+7784-42-1,arsine,AsH3,-117.22221999999996,-115.99999999999996
+7784-45-4,arsenic triiodide,AsI3,140.90000000000003,141.0
+7784-46-5,sodium arsenite,AsNaO2,550.0,550.0
+7785-87-7,manganese sulfate,H2MnO4S,700.0,700.0
+7786-81-4,nickel sulfate,NiO4S,840.0000000000001,840.0000000000001
+7787-36-2,barium permanganate,BaMn2O8,200.0,200.0
+7787-37-3,"molybdate (MoO42-), barium (1:1), (T-4)-",BaMoO4,1450.0,1450.0
+7787-42-0,7787-42-0,BaO4W,1473.0,1475.0
+7787-46-4,beryllium bromide,BeBr2,487.0,508.0
+7787-53-3,beryllium iodide,BeI2,480.0,480.0
+7787-61-3,bismuth(iii) fluoride,BiF3,649.0,757.0000000000001
+7787-62-4,bismuth(v) fluoride,BiF5,151.40000000000003,151.40000000000003
+7787-70-4,copper(i) bromide,BrCu,483.0,504.0
+7788-96-7,ag-h-12229,CrF2O,30.0,31.600000000000023
+7788-97-8,chromium(3+) trifluoride,CrF3,1425.0,1425.0
+7788-98-9,ammonium chromate,CrH8N2O4,185.0,185.0
+7789-02-8,chromium(iii) nitrate nonahydrate,CrH18N3O18,37.0,66.30000000000001
+7789-06-2,strontium chromate,CrO4Sr,1200.0,1200.0
+7789-09-5,ammonium dichromate,Cr2H8N2O7,180.0,180.0
+7789-19-7,copper fluoride (CuF2),CuF2,770.0000000000001,836.0000000000001
+7789-20-0,deuterium oxide,H2O,3.8100000000000023,3.82000000000005
+7789-21-1,fluorosulfonic acid,FHO3S,-88.99999999999997,-87.29999999999998
+7789-25-5,nitrosyl fluoride,FNO,-132.49999999999997,-132.49999999999997
+7789-26-6,fluorine nitrate,FNO3,-174.99999999999997,-174.99999999999997
+7789-27-7,thallium(1+) fluoride,FTl,326.0,327.0
+7789-28-8,iron(2+) difluoride,F2Fe,1100.0,1100.0
+7789-33-5,iodine monobromide,BrI,40.0,278.5
+7789-38-0,sodium bromate,BrNaO3,381.0,381.0
+7789-43-7,cobalt(ii) bromide,Br2Co,676.6,678.0
+7789-45-9,copper bromide (CuBr2),Br2Cu,498.0,498.0
+7789-46-0,7789-46-0,Br2Fe,689.0,691.0
+7789-51-7,seleninyl bromide,Br2OSe,41.60000000000002,41.60000000000002
+7789-52-8,selenium bromide (Se2Br2),Br2Se2,5.0,5.0
+7789-54-0,tellurium dibromide,Br2Te,210.0,227.0
+7789-56-2,cerous bromide heptahydrate,Br3CeH14O7,732.0,732.0
+7789-57-3,tribromosilane,Br3Si,-73.49999999999997,-72.99999999999997
+7789-59-5,phosphoric tribromide,Br3OP,55.0,55.5
+7789-60-8,phosphorus tribromide,Br3P,-41.49999999999997,-41.49999999999997
+7789-65-3,selenium tetrabromide,Br4Se,123.0,123.0
+7789-66-4,tetrabromosilane,Br4Si,5.0,5.390000000000043
+7789-67-5,stannic bromide,Br4Sn,29.100000000000023,31.0
+7789-68-6,titanium tetrabromide,Br4Ti,38.30000000000001,39.0
+7789-78-8,calcium hydride,CaH2,1000.0,1000.0
+7789-79-9,calcium phosphinate,CaO4P2,200.0,200.0
+7789-80-2,calcium iodate,CaI2O6,540.0,540.0
+7789-82-4,calcium molybdate,CaMoO4,1520.0,1520.0
+7790-21-8,potassium periodate,IKO4,582.0,582.0
+7790-22-9,7790-22-9,H6ILiO3,73.0,73.0
+7790-33-2,manganese iodide (MnI2),I2Mn,638.0,638.0
+7790-38-7,palladium diiodide,I2Pd,810.0000000000001,810.0000000000001
+7790-47-8,stannic iodide,I4Sn,143.0,402.0
+7790-48-9,tellurium tetraiodide,I4Te,280.0,280.0
+7790-49-0,thorium iodide (ThI4),I4Th,566.0,566.0
+7790-75-2,calcium tungstate,CaO4W,1620.0,1620.0
+7790-76-3,calcium pyrophosphate,Ca2O7P2,1353.0,1353.0
+7790-79-6,cadmium fluoride,CdF2,1075.0,1109.0
+7790-84-3,"sulfuric acid, cadmium salt (1:1), hydrate",CdH16O12S,105.0,105.0
+7790-87-6,cerium iodide (CeI3),CeI3,760.0000000000001,760.0000000000001
+7790-89-8,chlorine monofluoride,ClF,-155.59999999999997,-155.54999999999998
+7790-94-5,chlorosulfuric acid,ClHO3S,-79.99999999999997,-79.99999999999997
+7790-99-0,iodine monochloride,ClI,27.19,27.379999999999995
+7791-08-4,"stibine, chlorooxo-",ClHOSb,280.0,280.0
+7791-10-8,strontium chlorate,Cl2O6Sr,120.0,120.0
+7791-18-6,magnesium chloride (MgCl2) hydrate (1:6),Cl2H2MgO,116.70000000000005,116.70000000000005
+7791-21-1,chlorine monoxide,Cl2O,-120.59999999999997,-120.59999999999997
+7791-23-3,seleninyl chloride,Cl2OSe,8.5,8.5
+7791-25-5,sulfuryl chloride,Cl2O2S,-54.099999999999966,-50.99999999999997
+7791-26-6,uranyl chloride,Cl2O2U,183.0,577.0
+7791-27-7,pyrosulfuryl chloride,Cl2O5S2,-36.99999999999997,-36.99999999999997
+7803-49-8,hydroxylamine,H3NO,33.0,33.10000000000002
+7803-51-2,phosphine (PH3),H3P,-133.88888999999998,-132.99999999999997
+7803-55-6,ammonium metavanadate,H4NO3V,200.0,200.0
+7803-57-8,hydrazine hydrate,H6N2O,-51.69999999999999,-51.69999999999999
+7803-62-5,silane,H4Si,-184.99999999999997,-184.99999999999997
+7803-68-1,orthotelluric acid,H6O6Te,136.0,13658.0
+8007-56-5,8007-56-5,ClH2NO3,-41.99999999999997,-41.99999999999997
+865-44-1,iodine trichloride,Cl3I,33.0,33.0
+92141-86-1,cesium metaborate,BCsO2,732.0,732.0
+933-18-6,"2,4,6-trichloroborazine",B3Cl3H3N3,83.25,83.25
+940-71-6,hexachlorocyclotriphosphazene,Cl6N3P3,114.0,128.8

data/magpie_element_properties.csv

@@ -0,0 +1,98 @@
+element,Number,MendeleevNumber,AtomicWeight,MeltingT,Column,Row,CovalentRadius,Electronegativity,NsValence,NpValence,NdValence,NfValence,NValence,NsUnfilled,NpUnfilled,NdUnfilled,NfUnfilled,NUnfilled,GSvolume_pa,GSbandgap,GSmagmom,SpaceGroupNumber
+H,1.0,92.0,1.00794,14.01,1.0,1.0,31.0,2.2,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,6.615,7.853,0.0,194.0
+He,2.0,98.0,4.002602,1211.4,18.0,1.0,28.0,1.63,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,12.305,18.098,0.0,225.0
+Li,3.0,1.0,6.941,453.69,1.0,2.0,128.0,0.98,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,16.5933333333,0.0,0.0,229.0
+Be,4.0,67.0,9.012182,1560.0,2.0,2.0,96.0,1.57,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,7.89,0.0,0.0,194.0
+B,5.0,72.0,10.811,2348.0,13.0,2.0,84.0,2.04,2.0,1.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,5.0,7.1725,1.524,0.0,166.0
+C,6.0,77.0,12.0107,3823.0,14.0,2.0,76.0,2.55,2.0,2.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,4.0,5.64,4.496,0.0,194.0
+N,7.0,82.0,14.0067,63.05,15.0,2.0,71.0,3.04,2.0,3.0,0.0,0.0,5.0,0.0,3.0,0.0,0.0,3.0,14.76875,6.437,0.0,194.0
+O,8.0,87.0,15.9994,54.8,16.0,2.0,66.0,3.44,2.0,4.0,0.0,0.0,6.0,0.0,2.0,0.0,0.0,2.0,9.105,0.0,0.0,12.0
+F,9.0,93.0,18.9984032,53.5,17.0,2.0,57.0,3.98,2.0,5.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,1.0,9.7075,1.97,0.0,15.0
+Ne,10.0,99.0,20.1791,24.56,18.0,2.0,58.0,1.63,2.0,6.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,12.64,13.088,0.0,225.0
+Na,11.0,2.0,22.98976928,370.87,1.0,3.0,166.0,0.93,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,29.2433333333,0.0,0.0,229.0
+Mg,12.0,68.0,24.305,923.0,2.0,3.0,141.0,1.31,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,22.89,0.0,0.0,194.0
+Al,13.0,73.0,26.9815386,933.47,13.0,3.0,121.0,1.61,2.0,1.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,5.0,16.48,0.0,0.0,225.0
+Si,14.0,78.0,28.0855,1687.0,14.0,3.0,111.0,1.9,2.0,2.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,4.0,20.44,0.773,0.0,227.0
+P,15.0,83.0,30.973762,317.3,15.0,3.0,107.0,2.19,2.0,3.0,0.0,0.0,5.0,0.0,3.0,0.0,0.0,3.0,22.5702380952,1.625,0.0,2.0
+S,16.0,88.0,32.065,388.36,16.0,3.0,105.0,2.58,2.0,4.0,0.0,0.0,6.0,0.0,2.0,0.0,0.0,2.0,25.786875,2.202,0.0,70.0
+Cl,17.0,94.0,35.453,171.6,17.0,3.0,102.0,3.16,2.0,5.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,1.0,24.4975,2.493,0.0,64.0
+Ar,18.0,100.0,39.948,83.8,18.0,3.0,106.0,1.63,2.0,6.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,28.54,9.26,0.0,225.0
+K,19.0,3.0,39.0983,336.53,1.0,4.0,203.0,0.82,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,73.1066666667,0.0,0.0,229.0
+Ca,20.0,7.0,40.078,1115.0,2.0,4.0,176.0,1.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,37.77,0.0,0.0,225.0
+Sc,21.0,11.0,44.955912,1814.0,3.0,4.0,170.0,1.36,2.0,0.0,1.0,0.0,3.0,0.0,0.0,9.0,0.0,9.0,22.235,0.0,6.35e-06,194.0
+Ti,22.0,43.0,47.867,1941.0,4.0,4.0,160.0,1.54,2.0,0.0,2.0,0.0,4.0,0.0,0.0,8.0,0.0,8.0,16.69,0.0,2.25333333333e-05,194.0
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exposure3_module/exposure.py

@@ -134,7 +134,7 @@ def exp_post():
         #print('using qrf', file=sys.stderr)
         method = 'qrf'
         if is_ceramic:
-            diff,domain_extrap = QRF_Ceramic(density, polytg, quantiles=[0.03,0.5,0.97])
+            diff,domain_extrap = QRF_Ceramic(density, polytg, quantiles=[0.03,0.5,0.97], worstcase='hi')
         else:
             diff,domain_extrap = QRF_Apply(density, polytg, smiles, quantiles=[0.03,0.5,0.97])
         diff = diff[2] # upper bound

qrf/functions.py

@@ -25,7 +25,7 @@ def QRF_Ceramic(density, polytg, quantiles=[0.03,0.5,0.97], T=37, worstcase='hi'
     #df_y = pd.read_excel('qrf/qrf_y.xlsx')
     mask_T = (df_QRF['T']>nearest_T-QRF_T_cut) & (df_QRF['T']<nearest_T+QRF_T_cut)
     df_X = df_QRF.loc[mask_T, sub_desc_list]
-    df_y = df_QRF.loc[mask_T, 'LogD']
+    df_y = df_QRF.loc[mask_T, ['LogD']]
     X_all = imp.transform(df_X)
     X_all_scale = scaler_X.transform(X_all)
     ## use "worst-case" solute values

quantity_module/quantity.py

@@ -137,7 +137,7 @@ def exp_post():
     if use_qrf:
         quantiles = list(np.linspace(0.0,1.0,201))
         if is_ceramic:
-            diff,domain_extrap = QRF_Ceramic(Polymer_Density, Polymer_Tg-273.15, quantiles=quantiles, T=T-273.15, worstcase='lo')
+            diff,domain_extrap = QRF_Ceramic(Polymer_Density, Polymer_Tg-273.15, quantiles=quantiles, T=T-273.15, worstcase='hi')
         else:
             diff,domain_extrap = QRF_Apply(Polymer_Density, Polymer_Tg-273.15, smiles, quantiles=quantiles, T=T-273.15)
         if domain_extrap: