Materials for the Learn PyTorch for Deep Learning: Zero to Mastery course.

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

Deep Potential Evolution Accelerator

Local Environment-based Atomic Features

Sample codes for my CUDA programming book

Python codes for calculation of polarization displacement vector in ferroelectric materials

An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows including perturbation, active learning, single-point energy …

Fast data visualization and GUI tools for scientific / engineering applications

NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.

Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular

Animation engine for explanatory math videos

A python interface of NEP

Graphics Processing Units Molecular Dynamics

Qt LiteHtml

Material structure processing software based on ASE (Atomic Simulation Environment)

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

A Python library for electronic structure pre/post-processing