Gregor Simm Copilot commited on
Commit ·
e74bc05
1
Parent(s): 92e1496
Add dataset files and README
Browse filesAdd LMDB database, metadata parquet, train/valid/test split definitions,
and README describing the dataset accompanying arXiv:2506.14963.
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
- .gitattributes +1 -0
- data/cc_train_a.json +0 -0
- data/cc_train_b.json +0 -0
- data/cc_train_c.json +0 -0
- data/cc_train_d.json +0 -0
- data/data.lmdb +3 -0
- data/dft_train_a.json +0 -0
- data/dft_train_b.json +0 -0
- data/dft_train_c.json +0 -0
- data/dft_train_d.json +0 -0
- data/metadata.parquet +3 -0
- data/schema.json +17 -0
- data/xtb_train_a.json +0 -0
- data/xtb_train_b.json +0 -0
- data/xtb_train_c.json +0 -0
- data/xtb_train_d.json +0 -0
.gitattributes
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@@ -58,3 +58,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
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# Video files - compressed
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*.mp4 filter=lfs diff=lfs merge=lfs -text
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*.webm filter=lfs diff=lfs merge=lfs -text
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# Video files - compressed
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*.mp4 filter=lfs diff=lfs merge=lfs -text
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*.webm filter=lfs diff=lfs merge=lfs -text
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*.lmdb filter=lfs diff=lfs merge=lfs -text
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data/cc_train_a.json
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data/cc_train_d.json
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data/data.lmdb
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version https://git-lfs.github.com/spec/v1
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oid sha256:8d76284dd174a0bd1419ea7a8b2b5e4abd28042834c44eeb4b73daa2073402b9
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size 43132338176
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data/dft_train_a.json
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data/metadata.parquet
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version https://git-lfs.github.com/spec/v1
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oid sha256:5113036dc000374a0281a4df3c3d77748e504300573dee6728ce8f376557d321
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size 186980906
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data/schema.json
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{
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"metadata": {
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"conformation_idx": "Int64",
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"energy": "Float64",
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"energy_unit": "string",
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"forces_present": "boolean",
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"forces_unit": "string",
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"formula": "string",
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"idx": "Int64",
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"method": "string",
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"n_atoms": "Int64"
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},
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"version": {
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"base": "2",
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"importer": "1"
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}
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}
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data/xtb_train_d.json
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