MatClaw: an open materials-science agent that turns natural-language tasks into reproducible simulation workflows.

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

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).

A simulation package of phonon-phonon interaction related properties

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

Poltype 2: Automated Parameterization for AMOEBA

Molecular simulation toolkit

Statistical Mechanics on Lattices

VASPKIT_manual markdown source!

New ASE compliant Python interface to VASP

Tools for the analysis of DFT calculations (mainly from VASP) using ASE as interface and other python packages

A python library for calculating materials properties from the PES

A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.

MatLab code for computing mechanical metrics of polycrystals

Repository for simulating electrical double layer in solid electrolytes

Tools to interface ChIMES with various external codes.

Cartesian Atomic Moment Potentials -- CAMP

Lecture notes for ionic materials chemistry

FiPy is a Finite Volume PDE solver written in Python

Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary

A python package to digest Electron Backscatter Detector (EBSD) data

Python Laboratory for Dislocation Dynamics

Code for Graph Neural Networks for computational materials science

Code for preprocessing and postprocessing data from materials modelling simulations

A python library for calculating materials properties from the PES

AI for Science 论文解读合集（持续更新ing），论文/数据集/教程下载：hyper.ai

An evaluation framework for machine learning models simulating high-throughput materials discovery.

AI-powered ab initio biomolecular dynamics simulation