A plugin for Abaqus CAE 2018 to define periodic boundary conditions to 3D geometry
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Updated
Nov 24, 2021 - Python
A plugin for Abaqus CAE 2018 to define periodic boundary conditions to 3D geometry
Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy
PyMES is a package for developing new methods in quantum chemistry.
Code and experiments accompanying our paper Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties at NeurIPS 2022
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