A plugin for Abaqus CAE 2018 to define periodic boundary conditions to 3D geometry

Multi-dimensional arrays with fixed size and circular indexing.

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.

Elastic bloch wave propagation in a 2D periodic metamaterial. Simulations have done with COMSOL Multiphysics (5.6.0) applying Floquet periodic boundary conditions.

Dzyaloshinskii-Moriya interaction for crystallographic class D2d

Dzyaloshinskii-Moriya interaction for crystallographic class Cnv

Dzyaloshinskii-Moriya interaction for crystallographic class T (O)

Code and experiments accompanying our paper Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties at NeurIPS 2022

Code to generate randomised initial periodic molecular structure with 2 molecule types for MD simulations

Collection of Matlab functions to find neighbours in 2D matrices with Periodic Boundary Conditions

COOR2GRAPH - This software converts a molecular dynamics trajectory in GRO format into an adjacency matrix. The adjacency matrix is called by networkx python library.

Mathematica package of Visualization Tools to Classify 2D Ordering

A minimal package for providing pretrained machine learning force fields (e.g. multi-fidelity M3GNet) for material simulations.

Generic VPTree