hghcomphys / pantea

A Python library for developing machine learning interatomic potentials, based on Google JAX.

Home Page:https://pantea.readthedocs.io

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

Separate structure tensors based on element type

hghcomphys opened this issue · comments

It can be defined as dictionary of {'element': Tensors} inside structure.
This might can improve the performance as it avoids vectorized calculations for unrelated elements.
For example select() method, or calculating ASF for specific element of a structure.