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Datasets:
zer0contextlost
/
crystal-lab-data

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csv
Size:
1K - 10K
Tags:
materials-science
crystal-structure
dft
quantum-espresso
crystallm
mace
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pandas
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Dataset card Data Studio Files
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zer0contextlost commited on
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  1. README.md +3 -3
README.md CHANGED
@@ -29,7 +29,7 @@ open record of what happens when you do check: most candidates that look stable
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  out to be known compounds, or less stable than their real competitors, once the competitors are taken seriously.
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  Built 2026-11-06. Rebuilt nightly while the pipeline runs. Mirrors: [Hugging Face](https://huggingface.co/datasets/zer0contextlost/crystal-lab-data);
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- raw Quantum ESPRESSO calculations parsed and searchable on [NOMAD](https://nomad-lab.eu/prod/v1/gui/search/entries?upload_id=kNO0ljjeTyK0l_lX9522Ww) (snapshot of 2026-11-01).
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  ## 2026-11-03: stricter novelty rule
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  A candidate now counts as new only if its **composition** has not been reported anywhere we check, in any
@@ -48,7 +48,7 @@ METHODS.md §3 and §7, and in the `prior_reports` column of `dft_results.csv`.
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  |---|---|
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  | Structures generated | 5747 |
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  | Kept as "discoveries" (stable by ML, and the composition is not reported in any database or paper we check) | 866 |
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- | ML hull check finished | 539 |
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  | ML hull check at or below 0 eV/atom | 0 |
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  | DFT jobs (passes / fails / still running or queued) | 9 (2 / 2 / 5) |
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@@ -61,7 +61,7 @@ New rows need a few nights of hull checks before their numbers mean much.
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  | prompt mode | skipped as already known | structures | new | ML hull checked | median e_hull (eV/atom) | within 0.05 | DFT passes |
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  |---|---|---|---|---|---|---|---|
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- | random formula (before 11-01) | 0 | 3713 | 696 | 458 | 0.4 | 0 | 0 |
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  | surprise (before 11-01) | 0 | 1681 | 101 | 53 | 0.141 | 6 | 2 |
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  | substitution | 142 | 198 | 49 | 27 | 0.216 | 0 | 0 |
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  | random | 60 | 64 | 15 | 1 | 0.762 | 0 | 0 |
 
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  out to be known compounds, or less stable than their real competitors, once the competitors are taken seriously.
30
 
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  Built 2026-11-06. Rebuilt nightly while the pipeline runs. Mirrors: [Hugging Face](https://huggingface.co/datasets/zer0contextlost/crystal-lab-data);
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+ raw Quantum ESPRESSO calculations parsed and searchable on [NOMAD](https://nomad-lab.eu/prod/v1/gui/search/entries?upload_id=kNO0ljjeTyK0l_lX9522Ww) (snapshot of 2026-11-01), plus the #1856 SrCaCdP2 phonon runs ([upload of 2026-11-06](https://nomad-lab.eu/prod/v1/gui/search/entries?upload_id=VJuk3Rs9RjKGtpU7TdSF3g)).
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  ## 2026-11-03: stricter novelty rule
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  A candidate now counts as new only if its **composition** has not been reported anywhere we check, in any
 
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  |---|---|
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  | Structures generated | 5747 |
50
  | Kept as "discoveries" (stable by ML, and the composition is not reported in any database or paper we check) | 866 |
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+ | ML hull check finished | 540 |
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  | ML hull check at or below 0 eV/atom | 0 |
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  | DFT jobs (passes / fails / still running or queued) | 9 (2 / 2 / 5) |
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  | prompt mode | skipped as already known | structures | new | ML hull checked | median e_hull (eV/atom) | within 0.05 | DFT passes |
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  |---|---|---|---|---|---|---|---|
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+ | random formula (before 11-01) | 0 | 3713 | 696 | 459 | 0.399 | 0 | 0 |
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  | surprise (before 11-01) | 0 | 1681 | 101 | 53 | 0.141 | 6 | 2 |
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  | substitution | 142 | 198 | 49 | 27 | 0.216 | 0 | 0 |
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  | random | 60 | 64 | 15 | 1 | 0.762 | 0 | 0 |