Stars
Space group equivariant crystal diffusion [NeurIPS 2025]
[Nature Communications] Official code for "Siamese Foundation Models for Crystal Structure Prediction".
Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]
A Python package for estimating diffusion properties from molecular dynamics simulations.
LEGO-Cryst: Local Environment Geometry-Oriented Crystal Generator
Universal interatomic potentials for advanced materials modeling
macromolecular crystallography library and utilities
Generative framework for crystal structure prediction and de novo generation of inorganic crystals.
An open-source multi-modal toolbox for extracting structured synthesis procedures and performance data from materials science literature at scale.
EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers
On-the-fly generator of space-group irreducible representations
the GPU implementation of bucket based farthest point sampling, achieves 3-4x speedup than the conventional implementation
mlpack: a fast, header-only C++ machine learning library
scikit-learn: machine learning in Python
Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms.
A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
Library first implementation of the D3 dispersion correction
A modern C++ library for efficiently and easily iterating through common combinatorial objects, such as combinations, permutations, partitions and more.