Comments (2)
Hi - I would highly recommend the new ASELMDB format in our repo. It's faster than the old LMDBs, but also ASE compliant so much easier to read/write/edit. Graph creation then gets done during the data loading, but is so fast it's not a big deal.
from fairchem.core.datasets.lmdb_database import LMDBDatabase
with LMDBDatabase('my_db.aselmdb') as connect:
for atoms in atoms_list:
connect.write(atoms)
Afterwards, see this page on ways to use them. https://fair-chem.github.io/fairchem/core/ase_dataset_creation.html
I'll make a github issue for the fact that
- We don't talk about LMDBDatabase in the docs, but we should promote that as the default
- We should include an example of fitting properties that are not energy/forces in the tutorial (perhaps the fine-tuning one).
If you would be interested in contributing that tutorial (and/or working together on it), say if you are fitting homo-lumo for an open dataset like QM9 or OE62, let us know! We would welcome a PR.
Hope that helps!
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This issue has been marked as stale because it has been open for 30 days with no activity.
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