PyMES is a package for developing new methods in quantum chemistry.
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Updated
Sep 18, 2024 - Python
PyMES is a package for developing new methods in quantum chemistry.
Multi-dimensional arrays with fixed size and circular indexing.
Mathematica package of Visualization Tools to Classify 2D Ordering
Elastic bloch wave propagation in a 2D periodic metamaterial. Simulations have done with COMSOL Multiphysics (5.6.0) applying Floquet periodic boundary conditions.
Code to generate randomised initial periodic molecular structure with 2 molecule types for MD simulations
Code and experiments accompanying our paper Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties at NeurIPS 2022
A plugin for Abaqus CAE 2018 to define periodic boundary conditions to 3D geometry
Dzyaloshinskii-Moriya interaction for crystallographic class Cnv
Dzyaloshinskii-Moriya interaction for crystallographic class D2d
Dzyaloshinskii-Moriya interaction for crystallographic class T (O)
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
Generic VPTree
Collection of Matlab functions to find neighbours in 2D matrices with Periodic Boundary Conditions
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