Materials Science Python 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).

mattersim

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

pymatgen-core

Pymatgen Core Modules

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

deepchem

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

robocrys

Automatic generation of crystal structure descriptions.

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

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

rapmat

TUI tool for rapid crystal structure prediction using MLIPs

stk

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

fipy

FiPy is a Finite Volume PDE solver written in Python