The LAMMPS interface for the machine learning force field of MatPL.

Modern C++ Programming Course (C++03/11/14/17/20/23/26)

GPUMD code used for 2D confinement molecular simulations

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

The modified versions of the MLIP package and the LAMMPS-MLIP interface

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 …

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

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Tracking citations of atomistic simulation engines

Understanding Deep Learning - Simon J.D. Prince

A simple and fast python library to handle the data generated from molecular dynamics simulations

Kolmogorov Arnold Networks

Some scripts for gpumd and nep

SPaMD (Scalable Parallel Materials/Molecular Design/Dynamics Studio) is an integrated software platform developed by the research group of Professor Ruifeng Zhang at Beihang University in the past …

Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"

Data-driven particle transport algorithm for fast dose calculations.

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

CV-CUDA™ is an open-source, GPU accelerated library for cloud-scale image processing and computer vision.

A repository for data related to the NEP-ZBL-W.

Useful scripts for VASP

VASPKIT_manual markdown source!

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

A Python interface for GPUMD

GPUMD and LAMMPS helper functions for thermal computations

Density-functional toolkit

Tutorials for the SOMD code.