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 Cnv

Dzyaloshinskii-Moriya interaction for crystallographic class D2d

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

Basic heat equation codes in C++, in 1, 2 and 3 dimensions. Finite-difference discretization using the Taylor-Young formula with periodic boundary conditions

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

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

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

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

Industrial mathematics project on the Cahn-Hilliard equation

Mathematica package of Visualization Tools to Classify 2D Ordering

Generic VPTree