mlip-arena / examples /eos_bulk /preprocessing.py
Yuan (Cyrus) Chiang
Add bulk EOS and E-V scanning benchmark (#56)
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import json
from ase.db import connect
from pymatgen.core import Structure
with open("wbm_structures.json") as f:
structs = json.load(f)
with connect("wbm_structures.db") as db:
for id, s in structs.items():
atoms = Structure.from_dict(s).to_ase_atoms(msonable=False)
db.write(atoms, wbm_id=id)