dgehringer/sqsgenerator

A code to generate atomic structure with symmetry

Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching

Defect structure-searching employing chemically-guided bond distortions

molSimplify code

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.

Statistical Mechanics on Lattices

Agentic framework for computational chemistry and materials science workflows

CrySPY is a crystal structure prediction tool written in Python.

Site-Occupancy Disorder (SOD)