Materials Science Python Packages

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

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.

nequix

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

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.

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.

atomai

Deep and Machine Learning for Microscopy

deepmd-kit

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

fipy

FiPy is a Finite Volume PDE solver written in Python

aiida-workgraph

Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.

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

crystals

Data structures, algorithms, and parsing for crystallography