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Materials Informatics Python Packages

Python packages with the GitHub topic materials-informatics. 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
materialsproject
pymatgen-core

Pymatgen Core Modules

411K 16 22
JaGeo
lobsterpy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

285K 121 35
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
kjappelbaum
structuregraph-helpers

Helpers for working with pymatgen structure graphs.

30K 12 3
SMTG-Bham
shakenbreak

Defect structure-searching employing chemically-guided bond distortions

10K 121 24
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
andrewtarzia
spindry

Low-cost host-guest conformer generation

5K 1 0
sekocha
pypolymlp

Generator of polynomial machine learning potentials

5K 20 7
abinit
abipy

Open-source library for analyzing the results produced by ABINIT

4K 140 108
leseixas
blendpy

Computational toolkit for investigating thermodynamic models of alloys using first-principles calculations

3K 3 0
Bin-Cao
bgolearn

[arXiv:2601.06820] Offical implement of Bgolearn

3K 137 19
JuDFTteam
masci-tools

Post-processing toolkit for electronic structure calculations

3K 18 11
Exabyte-io
esse

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

2K 7 4
sparks-baird
crabnet

Predict materials properties using only the composition information!

2K 17 7
SUNCAT-Center
catlearn

A machine learning environment for atomic-scale modeling in surface science and catalysis.

1K 122 68
sparks-baird
mat-discover

A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

1K 46 9
MI-FraunhoferIWM
dsms-sdk

Python SDK core-package for working with the Dataspace Management System (DSMS).

1K 1 0
whitead
dmol-book

Deep learning for molecules and materials book

977 736 135
PhasesResearchLab
pysipfenn

Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.

908 24 6
RadonPy
radonpy-pypi

RadonPy is a Python library to automate physical property calculations for polymer informatics.

908 258 47
leseixas
quasigraph

Graph-like chemical and geometric descriptor toolkit for studying materials with machine learning models.

905 3 1
lipelopesoliveira
pycofbuilder

A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach

863 64 6
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