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dataset:
id: OneScience/oxides
name: Oxide PBE EOS
domain: matchem
source: FAIR-Chem fine-tuning tutorial and Mehta et al. 2015
layout:
root: data/OXIDES
manifest: data/OXIDES/manifest.json
prepared_root: data/OXIDES/prepared
splits:
train: 238
val: 28
test: 29
format:
name: ASE SQLite database
files:
- data/OXIDES/prepared/train.db
- data/OXIDES/prepared/val.db
- data/OXIDES/prepared/test.db
row_fields:
structure:
numbers: atomic numbers
positions: Cartesian positions in Angstrom
cell: cell vectors in Angstrom
pbc: periodic boundary flags
targets:
energy: eV, one scalar per structure
forces: eV/Angstrom, shape [num_atoms, 3]
stress: eV/Angstrom^3, ASE six-component Voigt vector
metadata:
oxide: chemical formula
polymorph: polymorph group name
xc: exchange-correlation functional, PBE
validation:
script: scripts/validate_oxides.py
command: python scripts/validate_oxides.py --checksum-manifest metadata/sha256_manifest.txt
checksum_manifest: metadata/sha256_manifest.txt
source_units:
stress: GPa
output_units:
stress: eV/Angstrom^3
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