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.

808K 2K 972

pybaselines

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

271K 195 24

nequix

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

203K 79 16

atomate2

atomate2 is a library of computational materials science workflows

89K 354 161

matminer

Data mining for materials science

49K 617 217

mattersim

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

44K 602 98

deepchem

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

43K 7K 2K

smact

Python package to aid materials design and informatics

37K 143 33

spgrep

On-the-fly generator of space-group irreducible representations

32K 61 7

hyperspy

Multidimensional data analysis

31K 584 227

deepmd-kit

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

28K 2K 659

pymatviz

A toolkit for visualizations in materials informatics.

21K 336 43

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).

20K 133 27