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Materials Science Python Packages

Python packages with the GitHub topic materials-science. Sorted by relevance, with stars and monthly downloads.
materialsproject
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.

777K 2K 951
hackingmaterials
matminer

Data mining for materials science

757K 584 211
derb12
pybaselines

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

690K 177 21
materialsproject
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).

657K 126 26
microsoft
mattersim

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

443K 536 80
materialsproject
pymatgen-core

Pymatgen Core Modules

411K 16 22
mir-group
nequip

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

368K 903 207
mir-group
nequip-allegro

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

348K 477 72
SMTG-Bham
sumo

Heavyweight plotting tools for ab initio calculations

286K 246 88
hyperspy
hyperspy

Multidimensional data analysis

170K 571 225
deepchem
deepchem

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

141K 7K 2K
hackingmaterials
robocrys

Automatic generation of crystal structure descriptions.

140K 134 35
atomicarchitects
nequix

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

130K 75 14
materialsproject
atomate2

atomate2 is a library of computational materials science workflows

63K 298 143
WMD-group
smact

Python package to aid materials design and informatics

47K 133 31
janosh
pymatviz

A toolkit for visualizations in materials informatics.

43K 313 38
lab-cosmo
chemiscope

An interactive structure/property explorer for materials and molecules

36K 175 42
kjappelbaum
structuregraph-helpers

Helpers for working with pymatgen structure graphs.

30K 12 3
deepmodeling
deepmd-kit

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

15K 2K 608
seixas-research
carcara

For on-the-fly active learning of interatomic potentials

10K 4 0
Exabyte-io
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

10K 7 5
milevevvvv
rapmat

TUI tool for rapid crystal structure prediction using MLIPs

8K 3 0
lukasturcani
stk

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

8K 284 53
usnistgov
fipy

FiPy is a Finite Volume PDE solver written in Python

7K 615 181
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