Search Packages

pymatgen

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 Project.

matminer

Data mining for materials science

pybaselines

A Python library of algorithms for the baseline correction of experimental data.

reaction-network

Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).

pymatgen-core

Pymatgen Core Modules

mattersim

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

nequip-allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

sumo

Heavyweight plotting tools for ab initio calculations

hyperspy

Multidimensional data analysis

robocrys

Automatic generation of crystal structure descriptions.

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

nequix

[ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget

atomate2

atomate2 is a library of computational materials science workflows

smact

Python package to aid materials design and informatics

pymatviz

A toolkit for visualizations in materials informatics.

chemiscope

An interactive structure/property explorer for materials and molecules

structuregraph-helpers

Helpers for working with pymatgen structure graphs.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

carcara

For on-the-fly active learning of interatomic potentials

rapmat

TUI tool for rapid crystal structure prediction using MLIPs

mat3ra-api-examples

Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models

fipy

FiPy is a Finite Volume PDE solver written in Python

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.