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usnistgov / alignn

Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en
https://jarvis.nist.gov/jalignn/
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Make id_prop.json from vasprun.xml #141

Open knc6 opened 6 months ago

knc6 commented 6 months ago

For force-field training

knc6 commented 6 months ago

Take a look: https://colab.research.google.com/gist/knc6/5513b21f5fd83a7943509ffdf5c3608b/make_id_prop.ipynb