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Stars
MatOS: an agent operating system for materials research, with a layered scientific asset graph, stateful adaptive workflows and evidence-driven asset evolution.
A Hierarchical Synergistic Deep Learning Framework Integrating Composition, Structure, and Ionic Transport for Solid-State Electrolyte Discovery
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
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.
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
dhw059 / matcalc
Forked from materialyzeai/matcalcA python library for calculating materials properties from the PES
dhw059 / awesome-ai4s
Forked from hyperai/awesome-ai4sAI for Science 论文解读合集（持续更新ing），论文/数据集/教程下载：hyper.ai
dhw059 / matbench-discovery
Forked from janosh/matbench-discoveryAn evaluation framework for machine learning models simulating high-throughput materials discovery.