Materials Informatics 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.

smact

Python package to aid materials design and informatics

pymatviz

A toolkit for visualizations in materials informatics.

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

structuregraph-helpers

Helpers for working with pymatgen structure graphs.

spindry

Low-cost host-guest conformer generation

lobsterpy

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

mat3ra-notebooks-utils

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

abipy

Open-source library for analyzing the results produced by ABINIT

blendpy

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

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

pypolymlp

Generator of polynomial machine learning potentials

masci-tools

Post-processing toolkit for electronic structure calculations

bgolearn

A Bayesian global optimization package for material design

esse

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

crabnet

Predict materials properties using only the composition information!

dsms-sdk

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

radonpy-pypi

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

robustmodelmaker

Coupling Bootstrap Stability Selection with Leakage-Safe Nested Cross-Validation for Scientific Machine Learning

catlearn

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

catkit

General purpose tools for high-throughput catalysis

mat-discover

Data-driven materials discovery based on composition or structure.

mpds-client

MPDS platform API client

element-recognition

A package that organizes compositions written as strings into pandas.DataFrames, or conversely, generates compositions from mixing ratios by using only numpy and pandas.