usnistgov/alignn

Python API for web form?

janosh opened this issue · 2 comments

janosh commented

Is the JARVIS-ALIGNN web interface accessible via Python API? I'd like to get predictions for a few dozen POSCAR files without pasting them all in manually.

knc6 commented

You can use the pretrained.py executable which comes with alignn installation for prediction, e.g.:

pretrained.py --model_name jv_formation_energy_peratom_alignn --file_format poscar --file_path alignn/examples/sample_data/POSCAR-JVASP-10.vasp

  • 👍1
janosh commented

Thanks, works great!