# Awesome Materials Informatics [![Awesome](https://cdn.rawgit.com/sindresorhus/awesome/d7305f38d29fed78fa85652e3a63e154dd8e8829/media/badge.svg)](https://github.com/sindresorhus/awesome)

[![DOI](https://zenodo.org/badge/121643986.svg)](https://doi.org/10.5281/zenodo.7693349)

The novel discipline of _materials informatics_ is a junction of materials, computer, and data sciences. It aims to unite the nowadays competing physics- and data-intensive efforts for the most impactful applied science, that transformed our society in the 20th century.

Contributions are very welcome - please follow the [guidelines](CONTRIBUTING.md).


## Contents

- [Software and products](#software-and-products)
- [Cloud simulation platforms and AI startups](#cloud-simulation-platforms-and-ai-startups)
- [Machine-readable materials datasets](#machine-readable-materials-datasets)
- [Standardization initiatives](#standardization-initiatives)
- [Similar compilations](#similar-compilations)
- [License](#license)


## Software and products

- [AFLOW](http://materials.duke.edu/AFLOW) - High-Throughput ab-initio Computing (**C++**).
- [AiiDA](http://aiida.net) - Automated Infrastructure and Database for Ab-initio design (**Python**). [![Github Stars](https://img.shields.io/github/stars/aiidateam/aiida-core?style=social)](https://github.com/aiidateam/aiida-core)
- [ASE](https://wiki.fysik.dtu.dk/ase) - Atomic Simulation Environment (**Python**). [![Gitlab Stars](https://img.shields.io/gitlab/stars/ase%2Fase)](https://gitlab.com/ase/ase)
- [ASR](https://gitlab.com/dtorel/asr) - Atomic Simulation Recipes, based on ASE (**Python**). [![Gitlab Stars](https://img.shields.io/gitlab/stars/dtorel%2Fasr)](https://gitlab.com/dtorel/asr)
- [atomate](https://hackingmaterials.github.io/atomate) - Materials science workflows based on FireWorks, developed at LBNL (**Python**). [![Github Stars](https://img.shields.io/github/stars/hackingmaterials/atomate?style=social)](https://github.com/hackingmaterials/atomate)
- [aviary](https://github.com/CompRhys/aviary) - Predict materials properties using compositions and Wyckoff representations (**Python**). [![Github Stars](https://img.shields.io/github/stars/CompRhys/aviary?style=social)](https://github.com/CompRhys/aviary)
- [BIOVIA Materials Studio](https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/) - _Proprietary_ simulation infrastructure.
- [CAMD](https://github.com/tri-amdd/camd) - Agent-based sequential learning software for materials discovery (**Python**). [![Github Stars](https://img.shields.io/github/stars/tri-amdd/camd?style=social)](https://github.com//tri-amdd/camd)
- [cclib](https://cclib.github.io) - Parse and interpret the results of computational chemistry packages (**Python**). [![Github Stars](https://img.shields.io/github/stars/cclib/cclib?style=social)](https://github.com/cclib/cclib)
- [cctbx](https://cctbx.github.io) - Computational Crystallography Toolbox (**C++**). [![Github Stars](https://img.shields.io/github/stars/cctbx/cctbx_project?style=social)](https://github.com/cctbx/cctbx_project)
- [CDVAE](https://github.com/txie-93/cdvae) - **Python** Crystal Diffusion Variational AutoEncoder (CDVAE) generates novel stable materials via inverse design. [![Github Stars](https://img.shields.io/github/stars/txie-93/cdvae?style=social)](https://github.com/txie-93/cdvae)
- [CrabNet](https://github.com/anthony-wang/CrabNet) - Predict materials properties using only the composition information. (**Python**). ![GitHub Repo stars](https://img.shields.io/github/stars/anthony-wang/CrabNet?style=social)
- [Crystal Toolkit](https://docs.crystaltoolkit.org) - A framework for building web apps for materials science powering the new Materials Project website. [![Github Stars](https://img.shields.io/github/stars/materialsproject/crystaltoolkit?style=social)](https://github.com/materialsproject/crystaltoolkit)
- [Custodian](https://github.com/materialsproject/custodian) - Simple, robust and flexible just-in-time (JIT) job management framework (**Python**).  [![Github Stars](https://img.shields.io/github/stars/materialsproject/custodian?style=social)](https://github.com/materialsproject/custodian)
- [datamol](https://github.com/datamol-org/datamol) - Molecular Manipulation Made Easy. A light wrapper built on top of RDKit (**Python**). [![Github Stars](https://img.shields.io/github/stars/datamol-org/datamol?style=social)](https://github.com/datamol-org/datamol)
- [ElMD](https://github.com/lrcfmd/ElMD) - Quantify the chemical similarity between two compositions using the Element Movers Distance. [![Github Stars](https://img.shields.io/github/stars/lrcfmd/ElMD?style=social)](https://github.com/lrcfmd/ElMD/)
- [FireWorks](https://materialsproject.github.io/fireworks) - Workflow engine developed at LBNL (**Python**). [![Github Stars](https://img.shields.io/github/stars/materialsproject/fireworks?style=social)](https://github.com/materialsproject/fireworks)
- [Granta MI](https://www.grantadesign.com/products/mi) - _Proprietary_ enterprise infrastructure for the materials data.
- [Grobid superconductors](https://github.com/lfoppiano/grobid-superconductors) - Open source [Grobid](https://github.com/kermitt2/grobid) module for extracting superconductor material and related properties
- [httk](https://httk.openmaterialsdb.se) - High-throughput toolkit (**Python**). [![Github Stars](https://img.shields.io/github/stars/rartino/httk?style=social)](https://github.com/rartino/httk)
- [ICMD](https://www.questek.com/software) - A digital materials design platform in the cloud from QuesTek Innovations LLC (_proprietary_).
- [ioChem-BD](https://www.iochem-bd.org) - Solution to manage computational chemistry Big Data (**Java**).
- [MAST-ML](https://github.com/uw-cmg/MAST-ML) - An open-source Python package designed to broaden and accelerate the use of machine learning in materials science research (**Python**). [![Github Stars](https://img.shields.io/github/stars/uw-cmg/MAST-ML?style=social)](https://github.com/uw-cmg/MAST-ML)
- [matador](https://github.com/ml-evs/matador) - A library for aggregation and analysis of high-throughput DFT (**Python**). [![Github Stars](https://img.shields.io/github/stars/ml-evs/matador?style=social)](https://github.com/ml-evs/matador)
- [matbench](https://github.com/materialsproject/matbench) - Matbench: Benchmarks for materials science property prediction (**Python**). [![Github Stars](https://img.shields.io/github/stars/materialsproject/matbench?style=social)](https://github.com/materialsproject/matbench)
- [matbench-genmetrics](https://github.com/sparks-baird/matbench-genmetrics) - Generative materials benchmarking metrics, inspired by [guacamol](https://www.benevolent.com/guacamol) and [CDVAE](https://github.com/txie-93/cdvae) (**Python**). [![Github Stars](https://img.shields.io/github/stars/sparks-baird/matbench-genmetrics?style=social)](https://github.com/sparks-baird/matbench-genmetrics)
- [matminer](https://github.com/hackingmaterials/matminer) - A library for data mining in materials science (**Python**). [![Github Stars](https://img.shields.io/github/stars/hackingmaterials/matminer?style=social)](https://github.com/hackingmaterials/matminer)
- [MatSciBERT](https://huggingface.co/m3rg-iitd/matscibert) - A Materials Domain Language Model for Text Mining and Information Extraction (**Python**).![GitHub Repo stars](https://img.shields.io/github/stars/M3RG-IITD/MatSciBERT?style=social)
- [mat_discover](https://sparks-baird.github.io/mat_discover/) - Find high-performance candidates in chemical spaces, composition-only (**Python**). ![GitHub Repo stars](https://img.shields.io/github/stars/sparks-baird/mat_discover?style=social)
- [MDCS](https://github.com/usnistgov/MDCS) - Materials Data Curation System (**Python**). [![Github Stars](https://img.shields.io/github/stars/usnistgov/MDCS?style=social)](https://github.com/usnistgov/MDCS)
- [MedeA](https://www.materialsdesign.com/medea-software) - _Proprietary_ computational **Tcl** environment by Materials Design, Inc.
- [MODNet](https://github.com/ppdebreuck/modnet) - Select optimal descriptions and build models for predicting materials properties (**Python**). [![Github Stars](https://img.shields.io/github/stars/ppdebreuck/modnet?style=social)](https://github.com/ppdebreuck/modnet)
- [mp-time-split](https://github.com/sparks-baird/mp-time-split) - Use time-based cross-validation splits from Materials Project for generative modeling benchmarking (**Python**). [![Github Stars](https://img.shields.io/github/stars/sparks-baird/mp-time-split?style=social)](https://github.com/sparks-baird/mp-time-split)
- [NOMAD Oasis](https://nomad-lab.eu/nomad-lab/nomad-oasis.html) - A web-based software to manage and share materials data (**Python/javascript**). [![Github Stars](https://img.shields.io/github/stars/nomad-coe/nomad?style=social)](https://github.com/nomad-coe/nomad)
- [OACIS](https://crest-cassia.github.io/oacis/en/) - Job management software for simulation studies using a **Ruby on Rails** webserver. [![Github Stars](https://img.shields.io/github/stars/crest-cassia/oacis?style=social)](https://github.com/crest-cassia/oacis)
- [optimade-python-tools](https://github.com/Materials-Consortia/optimade-python-tools) - Tools for [OPTIMADE APIs](https://www.optimade.org) in **Python**. [![Github Stars](https://img.shields.io/github/stars/Materials-Consortia/optimade-python-tools?style=social)](https://github.com/Materials-Consortia/optimade-python-tools)
- [piro](https://github.com/TRI-AMDD/piro) - Software for evaluating pareto-optimal synthesis pathways (**Python**). [![Github Stars](https://img.shields.io/github/stars/TRI-AMDD/piro?style=social)](https://github.com/TRI-AMDD/piro)
- [pyiron](https://github.com/pyiron) - Integrated development environment (IDE) for computational materials science (**Python**). [![Github Stars](https://img.shields.io/github/stars/pyiron/pyiron?style=social)](https://github.com/pyiron/pyiron)
- [pymatflow](https://github.com/DeqiTang/pymatflow) - Toolbox for (high-throughput) DFT modeling of materials (**Python**). [![Github Stars](https://img.shields.io/github/stars/deqitang/pymatflow?style=social)](https://github.com/deqitang/pymatflow)
- [Pymatgen](https://pymatgen.org) - A robust, open-source **Python** library for materials analysis. [![Github Stars](https://img.shields.io/github/stars/materialsproject/pymatgen?style=social)](https://github.com/materialsproject/pymatgen)
- [Pymatviz](https://github.com/janosh/pymatviz) - A toolkit for visualizations in materials informatics. [![Github Stars](https://img.shields.io/github/stars/janosh/pymatviz?style=social)](https://github.com/janosh/pymatviz)
- [pymks](https://pymks.org) - Materials Knowledge System (**Python**). [![Github Stars](https://img.shields.io/github/stars/materialsinnovation/pymks?style=social)](https://github.com/materialsinnovation/pymks)
- [QMForge](https://sourceforge.net/projects/qmforge/) - **Python** framework and GUI for analyzing results of quantum chemistry codes.
- [QMflows](https://github.com/SCM-NV/qmflows) - **Python** library for input generation and task handling in computational chemistry. [![Github Stars](https://img.shields.io/github/stars/SCM-NV/qmflows?style=social)](https://github.com/SCM-NV/qmflows)
- [qmpy](https://pythonhosted.org/qmpy) - **Python** backend creating and running the Open Quantum Materials Database. [![Github Stars](https://img.shields.io/github/stars/wolverton-research-group/qmpy?style=social)](https://github.com/wolverton-research-group/qmpy)
- [quacc](https://github.com/arosen93/quacc) - **Python** platform for high-throughput, database-driven computational materials science and quantum chemistry [![Github Stars](https://img.shields.io/github/stars/arosen93/quacc?style=social)](https://github.com/arosen93/quacc)
- [RDKit](https://github.com/rdkit/rdkit) - A collection of cheminformatics and machine-learning software written in **C++** and **Python**. [![Github Stars](https://img.shields.io/github/stars/rdkit/rdkit?style=social)](https://github.com/rdkit/rdkit)
- [SEAMM](https://molssi-seamm.github.io/) - Simulation Environment for Atomistic and Molecular Modeling (**Python**). [![Github Stars](https://img.shields.io/github/stars/molssi-seamm/seamm?style=social)](https://github.com/molssi-seamm/seamm)
- [SuperCon2](https://github.com/lfoppiano/supercon2) - A user interface for curating Superconductors materials and properties extracted by [grobid-superconductors](https://github.com/lfoppiano/grobid-superconductors)
- [SLAMD](https://github.com/BAMresearch/WEBSLAMD) - An open source web app for data driven acceleration of cement and concrete development through digital lab twin and AI optimization (**Python/javascript**). [![Github Stars](https://img.shields.io/github/stars/BAMresearch/WEBSLAMD?style=social)](https://github.com/BAMresearch/WEBSLAMD)
- [tilde](https://github.com/tilde-lab/tilde) - **Python** framework for ab initio data repositories. [![Github Stars](https://img.shields.io/github/stars/tilde-lab/tilde?style=social)](https://github.com/tilde-lab/tilde)
- [XenonPy](https://github.com/yoshida-lab/XenonPy) - A Python library that implements a comprehensive set of machine learning tools for materials informatics. [![Github Stars](https://img.shields.io/github/stars/yoshida-lab/XenonPy?style=social)](https://github.com/yoshida-lab/XenonPy)
- [xtal2png](https://github.com/sparks-baird/xtal2png) - **Python** package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative models. [![Github Stars](https://img.shields.io/github/stars/sparks-baird/xtal2png?style=social)](https://github.com/sparks-baird/xtal2png)


## Cloud simulation platforms and AI startups

- [Absolidix](https://absolidix.com) - An early preview of the on-demand cloud simulations of materials from **MPDS** (PAULING FILE) with **AiiDA** framework.
- [AiiDAlab](https://www.materialscloud.org/aiidalab) - Web platform & GUI for AiiDA in the Cloud (_cf._ **AiiDA** framework).
- [Ångström AI](https://www.angstrom-ai.com) - Accelerating molecular simulation using generative AI (California, USA).
- [Atomic Tessellator](https://atomictessellator.com) - Computational chemistry cloud and AI lab from New Zealand.
- [Azure Quantum Elements](https://quantum.microsoft.com) - Microsoft's Quantum Computing including generative chemistry and accelerated DFT.
- [Compular](https://compulartech.com) - New materials development cloud from Sweden.
- [CuspAI](https://www.cusp.ai) - Combat Climate Change with AI-Designed Materials (Cambridge, UK).
- [Dunia Innovations](https://dunia.ai) - A Berlin-based materials discovery startup (Germany).
- [Entalpic](https://entalpic.ai) - AI-driven company for discovering new chemical processes and materials (France).
- [LMDS](https://lmds.liverpool.ac.uk) - The Liverpool materials discovery server hosts computational tools to help experimental chemists search for new materials.  
- [Mat3ra](https://www.mat3ra.com) - Materials Modeling 2.0 (cloud engine from Silicon Valley). [![GitHub followers](https://img.shields.io/github/followers/Exabyte-io?style=social)](https://github.com/Exabyte-io)
- [MatCloud](http://matcloud.cnic.cn) - Cloud-based computational infrastructure of the Chinese Materials Genome Project (China).
- [Materials Square](https://www.materialssquare.com) - Ab initio and CALPHAD simulations cloud (South Korea).
- [Matlantis](https://matlantis.com) - Accelerated materials discovery platform (Japan). [![GitHub followers](https://img.shields.io/github/followers/matlantis-pfcc?style=social)](https://github.com/matlantis-pfcc)
- [Orbital Materials](https://orbitalmaterials.com) - Advanced materials, made with AI (UK).
- [Periodic Labs](https://periodiclabs.ai) - A new materials AI startup from OpenAI and Google DeepMind (USA and UK).
- [Radical AI](https://www.radical-ai.com) - Accelerating materials R&D (New York, USA).
- [Quantistry Lab](https://quantistry.com/en/product) - Cloud-based simulations of syntheses, designing novel materials, computational chemistry (Germany).
- [SIT Rolos](https://rolos.com) - Research platform for materials from Schaffhausen Institute of Technology (Switzerland).


## Machine-readable materials datasets

- [AFLOW](http://www.aflowlib.org) - Flow for Materials Discovery repository (_cf._ **AFLOW** framework).
- [ATB](https://atb.uq.edu.au) - Automated Topology Builder and Repository.
- [AtomWork](https://crystdb.nims.go.jp/en) and [AtomWork-Adv](https://atomwork-adv.nims.go.jp) - Data platform of NIMS, Japan (based on the PAULING FILE experimental database).
- [Baikov Institute of Metallurgy and Materials Science](https://imet-db.ru) - Databases of Russian Academy of Sciences.
- [Carolina Materials Database](http://www.carolinamatdb.org) - an ML-DFT database of the University of South Carolina.
- [CascadesDB](https://cascadesdb.org) - Molecular dynamics simulations of collision cascades, by the International Atomic Energy Agency.
- [Catalysis Hub](https://www.catalysis-hub.org) - Web-platform for sharing data and software for computational catalysis research.
- [cccbdb](http://cccbdb.nist.gov) - Computational Chemistry Comparison and Benchmark Database.
- [CCDC](https://www.ccdc.cam.ac.uk) - Cambridge Crystallographic Data Centre (partly _proprietary_).
- [Citrination](https://citrination.com) - AI-Powered Materials Data Platform (partly _proprietary_).
- [CMR](https://wiki.fysik.dtu.dk/cmr) - Computational Materials Repository (_cf._ **ASE** framework).
- [COD](https://www.crystallography.net) - Crystallography Open Database (including theoretical database).
- [ESP](http://gurka.fysik.uu.se/ESP) - Electronic Structure Project.
- [HybriD3 Materials Database](https://materials.hybrid3.duke.edu/) - A comprehensive collection of experimental and computational materials data for crystalline organic-inorganic compounds.
- [ICSD](https://icsd.products.fiz-karlsruhe.de) - Inorganic Crystal Structure Database (partly _proprietary_).
- [JARVIS](https://jarvis.nist.gov) - Joint Automated Repository for Various Integrated Simulations (NIST).
- [Khazana](https://khazana.gatech.edu) - Repository for data created in atomistic simulations, features also the polymer genome.
- [Materials Cloud](https://www.materialscloud.org) - A Platform for Open Materials Science (_cf._ **AiiDA** framework).
- [Materials Genome Engineering Databases of China](https://www.mgedata.cn) - National integration platform (_cf._ **MatCloud**).
- [MaterialsMine](https://materialsmine.org) - An open-source repository for nanocomposite data (NanoMine) and mechanical metamaterials data (MetaMine). 
- [Materials Project](https://www.materialsproject.org) - Computed information on known and predicted materials (_cf._ **Pymatgen** framework).
- [MDF](https://materialsdatafacility.org) - Materials Data Facility, a set of data services built specifically to support materials science researchers.
- [MolSSI](https://qcarchive.molssi.org) - The MolSSI Quantum Chemistry Archive.
- [MPDS](https://mpds.io) - Materials Platform for Data Science (based on the PAULING FILE experimental database, partly _proprietary_).
- [MPOD](http://mpod.cimav.edu.mx) - Material Properties Open Database.
- [MSE](http://mse.fhi-berlin.mpg.de) - Test Set for Materials Science and Engineering.
- [nanoHUB](https://nanohub.org/developer) - Place for computational nanotechnology research, education, and collaboration.
- [NOMAD](https://nomad-lab.eu) - Novel Materials Discovery, Repository, and Laboratory (_cf._ **NOMAD Oasis**).
- [NREL MatDB](http://materials.nrel.gov) - Computational database of thermochemical and electronic properties of materials for renewable energy applications
- [Organic Materials Database](https://omdb.mathub.io) - Electronic structure database for 3-dimensional organic crystals (Nordita).
- [Open Materials Database](http://openmaterialsdb.se) - Materials-genome-type repository from ab-inito calculations (_cf._ **httk** framework).
- [OpenKIM](https://openkim.org) - Repository of interatomic potential implementations and computational protocols for testing them.
- [OQMD](http://oqmd.org) - Open Quantum Materials Database (_cf._ **qmpy** framework).
- [Phonon database at Kyoto university](http://phonondb.mtl.kyoto-u.ac.jp) - Computational phonon band structures, density of states and thermal properties.
- [Pitt Quantum Repository](https://pqr.pitt.edu) - Molecular properties predicted from quantum mechanics.
- [ROD](https://solsa.crystallography.net/rod/) - Raman Open Database.
- [SuperMat](https://github.com/lfoppiano/SuperMat) - A dataset of superconductors materials
- [Topological Materials Database](https://www.topologicalquantumchemistry.org) - A Complete Catalogue of High-Quality Topological Materials.


## Standardization initiatives

- [Blue Obelisk](https://blueobelisk.github.io) - Movement for open data, open source and open standards in chemistry and materials science (by Murray-Rust).
- [CIF](https://www.iucr.org/resources/cif) - Crystallographic Information File, a standard for crystallographic information (by IUCr, International Union of Crystallography).
- [CML](http://www.xml-cml.org) - Chemical Markup Language: molecules, compounds, reactions, spectra, crystals _etc._ (by Murray-Rust).
- [ColabFit](https://colabfit.org) - Collaborative infrastructure for the development and distribution of state-of-the-art data-driven interatomic potentials (DDIPs).
- [EMMO](https://github.com/emmo-repo/EMMO) - European Materials Modelling Ontology.
- [ESCDF](https://gitlab.com/ElectronicStructureLibrary/escdf/escdf-specifications) - Electronic Structure Common Data Format.
- [ESSE](https://github.com/Exabyte-io/esse) - Exabyte Source of Schemas and Examples designed for digital materials science.
- [GEMD](https://citrineinformatics.github.io/gemd-docs/) - Graphical Expression of Materials Data (by Citrine), supersedes _PIF_.
- [JCAMP-DX](http://www.jcamp-dx.org) - Electronic data standards for chemical and spectroscopy information (by IUPAC).
- [KIM API](https://openkim.org/kim-api/) - API standard for connecting molecular simulation codes with interatomic models.
- [NOMAD Meta Info](https://nomad-lab.eu/services/metainfo) - Schema for storing results of ab initio and force-field atomistic simulations (by NOMAD Laboratory).
- [OPTIMADE](https://www.optimade.org) - Open Databases Integration for Materials Design, a REST API standard for exchanging materials information.
- [PIF](https://citrineinformatics.github.io/pif-documentation/index.html) - Physical Information File schema (by Citrine), superseded by _GEMD_.
- [Semantic Assets for Materials Science](https://doi.org/10.5281/zenodo.2456346) - Task group within the [vocabulary services interest group](https://rd-alliance.org/groups/vocabulary-services-interest-group.html) of the Research Data Alliance.
- [Open Force Field Toolkit](https://open-forcefield-toolkit.readthedocs.io) - Specification for encoding molecular mechanics force fields (by [Open Force Field Initiative](http://openforcefield.org)).


## Similar compilations

- [atomistic.software](https://atomistic.software) - a collection of major atomistic simulation engines with citation info
- [Best of Atomistic Machine Learning](https://github.com/JuDFTteam/best-of-atomistic-machine-learning) - curated list with 510+ atomistic projects
- [Data‐Driven Materials Science: Status, Challenges, and Perspectives](https://doi.org/10.1002/advs.201900808)
- [Experimental chemistry and materials science data](https://github.com/neo-chem/awesome-chemical-data)
- [European Materials Modelling Council Taxondas](https://emmc.info/taxonda)
- [Information Resources on Inorganic Chemistry](http://en.iric.imet-db.ru) - a collection from Baikov Institute of Metallurgy and Materials Science, Russia.
- [Materials-Related Databases](https://github.com/blaiszik/Materials-Databases)


## License
[![CC0](http://mirrors.creativecommons.org/presskit/buttons/88x31/svg/cc-zero.svg)](https://creativecommons.org/publicdomain/zero/1.0/)

[materialsinformatics.md Github](https://github.com/tilde-lab/awesome-materials-informatics
)
