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.

pybaselines

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

nequix

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

matminer

Data mining for materials science

hyperspy

Multidimensional data analysis

mattersim

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

deepchem

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

atomate2

atomate2 is a library of computational materials science workflows

nequip

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

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).

smact

Python package to aid materials design and informatics

pymatviz

A toolkit for visualizations in materials informatics.

structuregraph-helpers

Helpers for working with pymatgen structure graphs.

robocrys

Automatic generation of crystal structure descriptions.

nequip-allegro

Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

deepmd-kit

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

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.

chemiscope

An interactive structure/property explorer for materials and molecules

fipy

FiPy is a Finite Volume PDE solver written in Python

matador-db

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

crystals

Data structures, algorithms, and parsing for crystallography

atomistics

Interfaces for atomistic simulation codes and workflows

sumo

Heavyweight plotting tools for ab initio calculations