Add options to access the `energy`, `force`, `stress` in ase supported format

MDIL-SNU / SevenNet

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

https://pubs.acs.org/doi/10.1021/acs.jctc.4c00190

GNU General Public License v3.0

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Add options to access the `energy`, `force`, `stress` in ase supported format #89

Closed thangckt closed 4 days ago

thangckt commented 6 days ago

This PR solve issue #87, and may be solve also issue #61

Usage:

sevenn_graph_build -f ase my_train_data.extxyz 5.0 --kwargs energy_key='my_energy' force_key=`my_force` stress_key=`my_stress`

thangckt commented 6 days ago

hi @YutackPark please review it

YutackPark commented 4 days ago

Thanks for your contribution. I agree with the idea that prefer y_* keys of Atoms over calculator results. Some other SevenNet functionality are adopted to this change.