ghan19
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Commit
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c10508e
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Parent(s):
ef46df9
Update dataset statistics with latest numbers and add system definition note
Browse files
README.md
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@@ -42,29 +42,34 @@ The disordered structures currently include two main material categories:
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#### Structure Counts
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Structure counts include all ionic steps from the relaxation trajectories:
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| Category | Train
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#### Formula Counts
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Number of unique chemical compositions:
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| Category | Train | Validation | Test |
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#### System Counts
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Number of distinct snapshots (configurational instances):
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| Category | Train | Validation | Test |
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Each split is fully deterministic, based on the sha256sum of the formula.
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#### Structure Counts
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Structure counts include all ionic steps from the relaxation trajectories:
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| Category | Train | Validation | Test |
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|---------------------|---------|------------|--------|
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| alloys | 467017 | 59345 | 57753 |
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| oxides | 2135365 | 264284 | 250559 |
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| high-entropy-alloys | 168633 | 49675 | 21980 |
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| high-entropy-oxides | 127086 | 9703 | 13890 |
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#### Formula Counts
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Number of unique chemical compositions:
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| Category | Train | Validation | Test |
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|---------------------|-------|------------|------|
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| alloys | 6824 | 805 | 885 |
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| oxides | 7995 | 944 | 982 |
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| high-entropy-alloys | 88 | 24 | 12 |
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| high-entropy-oxides | 169 | 15 | 16 |
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#### System Counts
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Number of distinct snapshots (configurational instances):
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| Category | Train | Validation | Test |
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|---------------------|-------|------------|------|
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| alloys | 13681 | 1692 | 1665 |
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| oxides | 38294 | 4814 | 4512 |
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| high-entropy-alloys | 167 | 47 | 22 |
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| high-entropy-oxides | 169 | 15 | 16 |
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**Note**: System is defined as a combination of formula and space group. High entropy systems are approximated using the POCC formalism, and each contain multiple sets of structures as ordered representatives.
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Each split is fully deterministic, based on the sha256sum of the formula.
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