PyRolL - An Extensible OpenSource Framework for Rolling Simulation
PyRolL - An Extensible OpenSource Framework for Rolling Simulation - Published in JOSS (2024)
A Python Library for Pre- and Post-Processing of DAMASK Simulations
A Python Library for Pre- and Post-Processing of DAMASK Simulations - Published in JOSS (2025)
ThermoParser
ThermoParser: Streamlined Analysis of Thermoelectric Properties - Published in JOSS (2024)
qmflows
This library tackles the construction and efficient execution of computational chemistry workflows
ShakeNBreak
ShakeNBreak: Navigating the defect configurational landscape - Published in JOSS (2022)
nano-qmflows
Package containing several workflows to compute molecular properties for nanomaterials
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.
optimade
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
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.
https://github.com/tilde-lab/quantum_esperanto
Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package
https://github.com/bin-cao/bgolearn
[Materials & Design 2024 | NPJ com mat 2024] Offical implement of Bgolearn
https://github.com/pycalphad/scheil
A Scheil-Gulliver simulation tool using pycalphad.
https://github.com/pycalphad/pycalphad
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
https://github.com/pycroscopy/atomai
Deep and Machine Learning for Microscopy
phd-dissertation
My "Efficient Materials Informatics between Rockets and Electrons" PhD Dissertation in Materials Science and Engineering, defended on May 20th 2024, concisely spanning 352 pages and 109 figures.
https://github.com/exabyte-io/materials-designer
A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com and can be deployed in standalone mode.
https://github.com/phasesresearchlab/espei
Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59
https://github.com/tilde-lab/tilde
Materials informatics framework for ab initio data repositories
https://github.com/robert-forrest/metallurgy
Calculates approximate properties of alloy compositions
mlip-arena
Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=ysKfIavYQE
muse-xtal
A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials
t_rex_lca
A program for Life Cycle Assessment (LCA) calculations of supply chain waste and material footprints
https://github.com/exabyte-io/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
https://github.com/pyroll-project/pyroll-linear-thermal-expansion
Plugin for PyRoll providing approximate thermal expansion behavior using thermal expansion factor.
awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
https://github.com/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
https://github.com/exabyte-io/made
Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.