cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…

Pynta - an automated workflow for reaction path exploration on metallic surfaces

A Python software package for saddle point optimization and minimization of atomic systems.

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

Parsl - a Python parallel scripting library

A Newtonian message passing network for deep learning of interatomic potentials and forces

A beautiful, simple, clean, and responsive Jekyll theme for academics

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Defect structure-searching employing chemically-guided bond distortions

CREST - A program for the automated exploration of low-energy molecular chemical space.

Geometry optimization code that includes the TRIC coordinate system

Documentation that simply works

The lean application framework for Python. Build sophisticated user interfaces with a simple Python API. Run your apps in the terminal and a web browser.

Materials science with Python at the atomic-scale

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…

Dealing with slabs for first principles calculations of surfaces

Advanced tool for Wannier interpolation and integration of k-space integrals

A pure-python PDF library capable of splitting, merging, cropping, and transforming the pages of PDF files

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

Ab initio simulator for thermal transport and lattice anharmonicity

This software is a general purpose classical simulation package.

ORB forcefield models from Orbital Materials

Prefect is a workflow orchestration framework for building resilient data pipelines in Python.

Repository to host supporting information and code samples for Accelerated DFT

Powerful, efficient particle trajectory analysis in scientific Python.

Python module for quantum chemistry

Automatic Functional Differentiation in JAX

A JAX library for Density Functional Theory.