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data: 5546 structures, 9 DFT jobs

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Files changed (44) hide show
  1. METHODS.md +19 -0
  2. dft/1856/novelty.json +17 -0
  3. dft/1856/phonon/d007/forces.npy +3 -0
  4. dft/1856/phonon/d007/scf.out.gz +2 -2
  5. dft/1856/phonon/d008/forces.npy +3 -0
  6. dft/1856/phonon/d008/scf.in +88 -0
  7. dft/1856/phonon/d008/scf.out.gz +3 -0
  8. dft/1856/phonon/d009/forces.npy +3 -0
  9. dft/1856/phonon/d009/scf.in +88 -0
  10. dft/1856/phonon/d009/scf.out.gz +3 -0
  11. dft/1856/phonon/d010/forces.npy +3 -0
  12. dft/1856/phonon/d010/scf.in +88 -0
  13. dft/1856/phonon/d010/scf.out.gz +3 -0
  14. dft/1856/phonon/d011/scf.in +88 -0
  15. dft/1856/phonon/d011/scf.out.gz +3 -0
  16. dft/2087/novelty.json +26 -0
  17. dft/2322/novelty.json +27 -0
  18. dft/2322/runs/agm002147840/relax.in +71 -0
  19. dft/2322/runs/agm002147840/relax.out.gz +3 -0
  20. dft/2571/novelty.json +17 -0
  21. dft/2571/phonon/relax/relax.in +61 -0
  22. dft/2571/phonon/relax/relax.out.gz +3 -0
  23. dft/2571/props/elastic/e2m.json +1 -0
  24. dft/2571/props/elastic/e2m.out.gz +2 -2
  25. dft/2571/props/elastic/e3m.in +59 -0
  26. dft/2571/props/elastic/e3m.json +1 -0
  27. dft/2571/props/elastic/e3m.out.gz +3 -0
  28. dft/2571/props/elastic/e3p.in +59 -0
  29. dft/2571/props/elastic/e3p.json +1 -0
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  43. dft/2571/props/elastic/elastic.json +61 -0
  44. dft/2571/props/props.json +75 -0
METHODS.md CHANGED
@@ -23,6 +23,19 @@ since 2026-10-28, live against **Materials Project** and **Alexandria** via OPTI
23
  records include the matching ID. Before 2026-10-28 only the local index was used, which missed some known
24
  compounds; affected records were re-audited.
25
 
 
 
 
 
 
 
 
 
 
 
 
 
 
26
  ## 4. ML convex hull
27
  Nightly, catalogued structures get an energy above the hull: MACE energies of the candidate vs MACE-relaxed
28
  Alexandria phases near the hull in the same chemical system. `decomposes_to` lists the hull products and
@@ -49,6 +62,12 @@ PBE band gap and density of states at the Fermi level; elastic tensor from ±1%
49
  fixed cell), with Born stability check. PBE underestimates band gaps, often by a factor of ~2.
50
 
51
  ## 7. Phonons (passes only)
 
 
 
 
 
 
52
  phonopy finite displacements on a supercell with every side ≥ 7 Å, after a tight fixed-cell relaxation;
53
  frequencies on a 10×10×10 mesh. Any mode softer than -0.1 THz away from the Γ acoustic modes = unstable. The
54
  supercell is small, so long-wavelength instabilities can be missed.
 
23
  records include the matching ID. Before 2026-10-28 only the local index was used, which missed some known
24
  compounds; affected records were re-audited.
25
 
26
+ Since 2026-11-03 a discovery must also be a **composition nobody has reported, in any structure**:
27
+ - before generation, autopilot formulas (substitution and random modes) are skipped if they appear in a local
28
+ list of known compositions (the 2024 index above + current Alexandria PBE/PBEsol + both GNoME releases +
29
+ Materials Project, rebuilt weekly); "surprise" crystals, where CrystaLLM picks the formula, are checked right
30
+ after generation and skipped before MACE. The README's prompt-mode table counts these skips.
31
+ - before cataloguing, viable crystals get the online prior-art check described in §7 (about 32 sources incl.
32
+ OQMD, COD, MPDS, NOMAD, OpenAlex and arXiv). A hit gives novelty `known composition` and no catalogue entry.
33
+ - a new arrangement of a known formula (the old `new structure` status) is no longer catalogued; the 638
34
+ existing ones and every other catalogued record that failed the composition check were re-labelled
35
+ `known composition` on 2026-11-03, with their old catalogue number and name kept in the novelty record.
36
+ - `control` prompts (5% of autopilot) ask for known stable compounds on purpose, to check that the generator and
37
+ MACE still recognise real crystals. They are never catalogued.
38
+
39
  ## 4. ML convex hull
40
  Nightly, catalogued structures get an energy above the hull: MACE energies of the candidate vs MACE-relaxed
41
  Alexandria phases near the hull in the same chemical system. `decomposes_to` lists the hull products and
 
62
  fixed cell), with Born stability check. PBE underestimates band gaps, often by a factor of ~2.
63
 
64
  ## 7. Phonons (passes only)
65
+ Since 2026-11-03 a pass first gets a composition check (`dft/<id>/novelty.json`, summarised in the
66
+ `prior_reports` column of `dft_results.csv`): any entry with the same reduced formula, in any structure, in
67
+ Materials Project, Alexandria, OQMD or COD, or the formula (every element ordering) in a paper title/abstract
68
+ indexed by OpenAlex. Any hit means no phonon run unless reviewed. This is wider than the structure match in §3:
69
+ #1856 SrCaCdP2 passed §3 but its structure is OQMD entry 5879242 (a computed prediction, no ICSD record).
70
+
71
  phonopy finite displacements on a supercell with every side ≥ 7 Å, after a tight fixed-cell relaxation;
72
  frequencies on a 10×10×10 mesh. Any mode softer than -0.1 THz away from the Γ acoustic modes = unstable. The
73
  supercell is small, so long-wavelength instabilities can be missed.
dft/1856/novelty.json ADDED
@@ -0,0 +1,17 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "formula": "SrCaCdP2",
3
+ "checked_at": "2026-11-03 07:59:59",
4
+ "databases": {
5
+ "Materials Project": [],
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+ "Alexandria": [],
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+ "OQMD": [
8
+ "5875226",
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+ "5879242"
10
+ ],
11
+ "COD": []
12
+ },
13
+ "errors": [],
14
+ "literature": [],
15
+ "spellings_searched": 24,
16
+ "verdict": "found"
17
+ }
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