498 lines
26 KiB
HTML
498 lines
26 KiB
HTML
<h1 id="awesome-materials-informatics-awesome">Awesome Materials
|
||
Informatics <a href="https://github.com/sindresorhus/awesome"><img
|
||
src="https://cdn.rawgit.com/sindresorhus/awesome/d7305f38d29fed78fa85652e3a63e154dd8e8829/media/badge.svg"
|
||
alt="Awesome" /></a></h1>
|
||
<p><a href="https://doi.org/10.5281/zenodo.7693349"><img
|
||
src="https://zenodo.org/badge/121643986.svg" alt="DOI" /></a></p>
|
||
<p>The novel discipline of <em>materials informatics</em> 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.</p>
|
||
<p>Contributions are very welcome - please follow the <a
|
||
href="CONTRIBUTING.md">guidelines</a>.</p>
|
||
<h2 id="contents">Contents</h2>
|
||
<ul>
|
||
<li><a href="#software-and-products">Software and products</a></li>
|
||
<li><a href="#cloud-simulation-platforms">Cloud simulation
|
||
platforms</a></li>
|
||
<li><a href="#machine-readable-materials-datasets">Machine-readable
|
||
materials datasets</a></li>
|
||
<li><a href="#standardization-initiatives">Standardization
|
||
initiatives</a></li>
|
||
<li><a href="#similar-compilations">Similar compilations</a></li>
|
||
<li><a href="#license">License</a></li>
|
||
</ul>
|
||
<h2 id="software-and-products">Software and products</h2>
|
||
<ul>
|
||
<li><a href="http://materials.duke.edu/AFLOW">AFLOW</a> -
|
||
High-Throughput ab-initio Computing (<strong>C++</strong>).</li>
|
||
<li><a href="http://aiida.net">AiiDA</a> - Automated Infrastructure and
|
||
Database for Ab-initio design (<strong>Python</strong>). <a
|
||
href="https://github.com/aiidateam/aiida-core"><img
|
||
src="https://img.shields.io/github/stars/aiidateam/aiida-core?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://wiki.fysik.dtu.dk/ase">ASE</a> - Atomic Simulation
|
||
Environment (<strong>Python</strong>).</li>
|
||
<li><a href="https://gitlab.com/dtorel/asr">ASR</a> - Atomic Simulation
|
||
Recipes, based on ASE (<strong>Python</strong>).</li>
|
||
<li><a href="https://hackingmaterials.github.io/atomate">atomate</a> -
|
||
Materials science workflows based on FireWorks, developed at LBNL
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/hackingmaterials/atomate"><img
|
||
src="https://img.shields.io/github/stars/hackingmaterials/atomate?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/CompRhys/aviary">aviary</a> - Predict
|
||
materials properties using compositions and Wyckoff representations
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/CompRhys/aviary"><img
|
||
src="https://img.shields.io/github/stars/CompRhys/aviary?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a
|
||
href="https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/">BIOVIA
|
||
Materials Studio</a> - <em>Proprietary</em> simulation
|
||
infrastructure.</li>
|
||
<li><a href="https://github.com/tri-amdd/camd">CAMD</a> - Agent-based
|
||
sequential learning software for materials discovery
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com//tri-amdd/camd"><img
|
||
src="https://img.shields.io/github/stars/tri-amdd/camd?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://cclib.github.io">cclib</a> - Parse and interpret
|
||
the results of computational chemistry packages
|
||
(<strong>Python</strong>). <a href="https://github.com/cclib/cclib"><img
|
||
src="https://img.shields.io/github/stars/cclib/cclib?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://cctbx.github.io">cctbx</a> - Computational
|
||
Crystallography Toolbox (<strong>C++</strong>). <a
|
||
href="https://github.com/cctbx/cctbx_project"><img
|
||
src="https://img.shields.io/github/stars/cctbx/cctbx_project?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/txie-93/cdvae">CDVAE</a> -
|
||
<strong>Python</strong> Crystal Diffusion Variational AutoEncoder
|
||
(CDVAE) generates novel stable materials via inverse design. <a
|
||
href="https://github.com/txie-93/cdvae"><img
|
||
src="https://img.shields.io/github/stars/txie-93/cdvae?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/anthony-wang/CrabNet">CrabNet</a> -
|
||
Predict materials properties using only the composition information.
|
||
(<strong>Python</strong>). <img
|
||
src="https://img.shields.io/github/stars/anthony-wang/CrabNet?style=social"
|
||
alt="GitHub Repo stars" /></li>
|
||
<li><a href="https://docs.crystaltoolkit.org">Crystal Toolkit</a> - A
|
||
framework for building web apps for materials science powering the new
|
||
Materials Project website. <a
|
||
href="https://github.com/materialsproject/crystaltoolkit"><img
|
||
src="https://img.shields.io/github/stars/materialsproject/crystaltoolkit?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a
|
||
href="https://github.com/materialsproject/custodian">Custodian</a> -
|
||
Simple, robust and flexible just-in-time (JIT) job management framework
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/materialsproject/custodian"><img
|
||
src="https://img.shields.io/github/stars/materialsproject/custodian?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/datamol-org/datamol">datamol</a> -
|
||
Molecular Manipulation Made Easy. A light wrapper build on top of RDKit
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/datamol-org/datamol"><img
|
||
src="https://img.shields.io/github/stars/datamol-org/datamol?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/lrcfmd/ElMD">ElMD</a> - Quantify the
|
||
chemical similarity between two compositions using the Element Movers
|
||
Distance. <a href="https://github.com/lrcfmd/ElMD/"><img
|
||
src="https://img.shields.io/github/stars/lrcfmd/ElMD?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://materialsproject.github.io/fireworks">FireWorks</a>
|
||
- Workflow engine developed at LBNL (<strong>Python</strong>). <a
|
||
href="https://github.com/materialsproject/fireworks"><img
|
||
src="https://img.shields.io/github/stars/materialsproject/fireworks?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://www.grantadesign.com/products/mi">Granta MI</a> -
|
||
<em>Proprietary</em> enterprise infrastructure for the materials
|
||
data.</li>
|
||
<li><a href="https://httk.openmaterialsdb.se">httk</a> - High-throughput
|
||
toolkit (<strong>Python</strong>). <a
|
||
href="https://github.com/rartino/httk"><img
|
||
src="https://img.shields.io/github/stars/rartino/httk?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://www.questek.com/software">ICMD</a> - A digital
|
||
materials design platform in the cloud from QuesTek Innovations LLC
|
||
(<em>proprietary</em>).</li>
|
||
<li><a href="https://www.iochem-bd.org">ioChem-BD</a> - Solution to
|
||
manage computational chemistry Big Data (<strong>Java</strong>).</li>
|
||
<li><a href="https://github.com/uw-cmg/MAST-ML">MAST-ML</a> - An
|
||
open-source Python package designed to broaden and accelerate the use of
|
||
machine learning in materials science research
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/uw-cmg/MAST-ML"><img
|
||
src="https://img.shields.io/github/stars/uw-cmg/MAST-ML?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/ml-evs/matador">matador</a> - A library
|
||
for aggregation and analysis of high-throughput DFT
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/ml-evs/matador"><img
|
||
src="https://img.shields.io/github/stars/ml-evs/matador?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/materialsproject/matbench">matbench</a>
|
||
- Matbench: Benchmarks for materials science property prediction
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/materialsproject/matbench"><img
|
||
src="https://img.shields.io/github/stars/materialsproject/matbench?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a
|
||
href="https://github.com/sparks-baird/matbench-genmetrics">matbench-genmetrics</a>
|
||
- Generative materials benchmarking metrics, inspired by <a
|
||
href="https://www.benevolent.com/guacamol">guacamol</a> and <a
|
||
href="https://github.com/txie-93/cdvae">CDVAE</a>
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/sparks-baird/matbench-genmetrics"><img
|
||
src="https://img.shields.io/github/stars/sparks-baird/matbench-genmetrics?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/hackingmaterials/matminer">matminer</a>
|
||
- A library for data mining in materials science
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/hackingmaterials/matminer"><img
|
||
src="https://img.shields.io/github/stars/hackingmaterials/matminer?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://huggingface.co/m3rg-iitd/matscibert">MatSciBERT</a>
|
||
- A Materials Domain Language Model for Text Mining and Information
|
||
Extraction (<strong>Python</strong>).<img
|
||
src="https://img.shields.io/github/stars/M3RG-IITD/MatSciBERT?style=social"
|
||
alt="GitHub Repo stars" /></li>
|
||
<li><a
|
||
href="https://sparks-baird.github.io/mat_discover/">mat_discover</a> -
|
||
Find high-performance candidates in chemical spaces, composition-only
|
||
(<strong>Python</strong>). <img
|
||
src="https://img.shields.io/github/stars/sparks-baird/mat_discover?style=social"
|
||
alt="GitHub Repo stars" /></li>
|
||
<li><a href="https://github.com/usnistgov/MDCS">MDCS</a> - Materials
|
||
Data Curation System (<strong>Python</strong>). <a
|
||
href="https://github.com/usnistgov/MDCS"><img
|
||
src="https://img.shields.io/github/stars/usnistgov/MDCS?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://www.materialsdesign.com/medea-software">MedeA</a> -
|
||
<em>Proprietary</em> computational <strong>Tcl</strong> environment by
|
||
Materials Design, Inc.</li>
|
||
<li><a href="https://github.com/ppdebreuck/modnet">MODNet</a> - Select
|
||
optimal descriptions and build models for predicting materials
|
||
properties (<strong>Python</strong>). <a
|
||
href="https://github.com/ppdebreuck/modnet"><img
|
||
src="https://img.shields.io/github/stars/ppdebreuck/modnet?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a
|
||
href="https://github.com/sparks-baird/mp-time-split">mp-time-split</a> -
|
||
Use time-based cross-validation splits from Materials Project for
|
||
generative modeling benchmarking (<strong>Python</strong>). <a
|
||
href="https://github.com/sparks-baird/mp-time-split"><img
|
||
src="https://img.shields.io/github/stars/sparks-baird/mp-time-split?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://nomad-lab.eu/nomad-lab/nomad-oasis.html">NOMAD
|
||
Oasis</a> - A web-based software to manage and share materials data
|
||
(<strong>Python/javascript</strong>). <a
|
||
href="https://github.com/nomad-coe/nomad"><img
|
||
src="https://img.shields.io/github/stars/nomad-coe/nomad?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://crest-cassia.github.io/oacis/en/">OACIS</a> - Job
|
||
management software for simulation studies using a <strong>Ruby on
|
||
Rails</strong> webserver. <a
|
||
href="https://github.com/crest-cassia/oacis"><img
|
||
src="https://img.shields.io/github/stars/crest-cassia/oacis?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a
|
||
href="https://github.com/Materials-Consortia/optimade-python-tools">optimade-python-tools</a>
|
||
- Tools for <a href="https://www.optimade.org">OPTIMADE APIs</a> in
|
||
<strong>Python</strong>. <a
|
||
href="https://github.com/Materials-Consortia/optimade-python-tools"><img
|
||
src="https://img.shields.io/github/stars/Materials-Consortia/optimade-python-tools?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/TRI-AMDD/piro">piro</a> - Software for
|
||
evaluating pareto-optimal synthesis pathways (<strong>Python</strong>).
|
||
<a href="https://github.com/TRI-AMDD/piro"><img
|
||
src="https://img.shields.io/github/stars/TRI-AMDD/piro?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/pyiron">pyiron</a> - Integrated
|
||
development environment (IDE) for computational materials science
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/pyiron/pyiron"><img
|
||
src="https://img.shields.io/github/stars/pyiron/pyiron?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/DeqiTang/pymatflow">pymatflow</a> -
|
||
Toolbox for (high-throughput) DFT modeling of materials
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/deqitang/pymatflow"><img
|
||
src="https://img.shields.io/github/stars/deqitang/pymatflow?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://pymatgen.org">Pymatgen</a> - A robust, open-source
|
||
<strong>Python</strong> library for materials analysis. <a
|
||
href="https://github.com/materialsproject/pymatgen"><img
|
||
src="https://img.shields.io/github/stars/materialsproject/pymatgen?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/janosh/pymatviz">Pymatviz</a> - A
|
||
toolkit for visualizations in materials informatics. <a
|
||
href="https://github.com/janosh/pymatviz"><img
|
||
src="https://img.shields.io/github/stars/janosh/pymatviz?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://pymks.org">pymks</a> - Materials Knowledge System
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/materialsinnovation/pymks"><img
|
||
src="https://img.shields.io/github/stars/materialsinnovation/pymks?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://sourceforge.net/projects/qmforge/">QMForge</a> -
|
||
<strong>Python</strong> framework and GUI for analyzing results of
|
||
quantum chemistry codes.</li>
|
||
<li><a href="https://github.com/SCM-NV/qmflows">QMflows</a> -
|
||
<strong>Python</strong> library for input generation and task handling
|
||
in computational chemistry. <a
|
||
href="https://github.com/SCM-NV/qmflows"><img
|
||
src="https://img.shields.io/github/stars/SCM-NV/qmflows?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://pythonhosted.org/qmpy">qmpy</a> -
|
||
<strong>Python</strong> backend creating and running the Open Quantum
|
||
Materials Database. <a
|
||
href="https://github.com/wolverton-research-group/qmpy"><img
|
||
src="https://img.shields.io/github/stars/wolverton-research-group/qmpy?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/arosen93/quacc">quacc</a> -
|
||
<strong>Python</strong> platform for high-throughput, database-driven
|
||
computational materials science and quantum chemistry <a
|
||
href="https://github.com/arosen93/quacc"><img
|
||
src="https://img.shields.io/github/stars/arosen93/quacc?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/rdkit/rdkit">RDKit</a> - A collection of
|
||
cheminformatics and machine-learning software written in
|
||
<strong>C++</strong> and <strong>Python</strong>. <a
|
||
href="https://github.com/rdkit/rdkit"><img
|
||
src="https://img.shields.io/github/stars/rdkit/rdkit?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://molssi-seamm.github.io/">SEAMM</a> - Simulation
|
||
Environment for Atomistic and Molecular Modeling
|
||
(<strong>Python</strong>). <a
|
||
href="https://github.com/molssi-seamm/seamm"><img
|
||
src="https://img.shields.io/github/stars/molssi-seamm/seamm?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/BAMresearch/WEBSLAMD">SLAMD</a> - An
|
||
open source web app for data driven acceleration of cement and concrete
|
||
development through digital lab twin and AI optimization
|
||
(<strong>Python/javascript</strong>). <a
|
||
href="https://github.com/BAMresearch/WEBSLAMD"><img
|
||
src="https://img.shields.io/github/stars/BAMresearch/WEBSLAMD?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/tilde-lab/tilde">tilde</a> -
|
||
<strong>Python</strong> framework for ab initio data repositories. <a
|
||
href="https://github.com/tilde-lab/tilde"><img
|
||
src="https://img.shields.io/github/stars/tilde-lab/tilde?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
<li><a href="https://github.com/sparks-baird/xtal2png">xtal2png</a> -
|
||
<strong>Python</strong> package for invertibly representing crystal
|
||
structures as PNG images for screening state-of-the-art image-processing
|
||
generative models. <a
|
||
href="https://github.com/sparks-baird/xtal2png"><img
|
||
src="https://img.shields.io/github/stars/sparks-baird/xtal2png?style=social"
|
||
alt="Github Stars" /></a></li>
|
||
</ul>
|
||
<h2 id="cloud-simulation-platforms">Cloud simulation platforms</h2>
|
||
<ul>
|
||
<li><a href="https://absolidix.com">Absolidix</a> - An early preview of
|
||
the on-demand cloud simulations of materials from <strong>MPDS</strong>
|
||
(PAULING FILE) with <strong>AiiDA</strong> framework.</li>
|
||
<li><a href="https://www.materialscloud.org/aiidalab">AiiDAlab</a> - Web
|
||
platform & GUI for AiiDA in the Cloud (<em>cf.</em>
|
||
<strong>AiiDA</strong> framework).</li>
|
||
<li><a href="https://lmds.liverpool.ac.uk">LMDS</a> - The Liverpool
|
||
materials discovery server hosts computational tools to help
|
||
experimental chemists search for new materials.<br />
|
||
</li>
|
||
<li><a href="https://www.mat3ra.com">Mat3ra</a> - Materials Modeling 2.0
|
||
(<em>proprietary</em> cloud engine from Silicon Valley). <a
|
||
href="https://github.com/Exabyte-io"><img
|
||
src="https://img.shields.io/github/followers/Exabyte-io?style=social"
|
||
alt="GitHub followers" /></a></li>
|
||
<li><a href="http://matcloud.cnic.cn">MatCloud</a> - Cloud-based
|
||
computational infrastructure of the Chinese Materials Genome Project
|
||
(<em>proprietary</em>, China).</li>
|
||
<li><a href="https://www.materialssquare.com">Materials Square</a> - Ab
|
||
initio and CALPHAD simulations cloud (<em>proprietary</em>, South
|
||
Korea).</li>
|
||
<li><a href="https://matlantis.com">Matlantis</a> - Accelerated
|
||
materials discovery platform (<em>proprietary</em>, Japan). <a
|
||
href="https://github.com/matlantis-pfcc"><img
|
||
src="https://img.shields.io/github/followers/matlantis-pfcc?style=social"
|
||
alt="GitHub followers" /></a></li>
|
||
<li><a href="https://quantistry.com/en/product">Quantistry Lab</a> -
|
||
Cloud-based simulations of syntheses, designing novel materials,
|
||
computational chemistry (<em>proprietary</em>, Germany).</li>
|
||
<li><a href="https://rolos.com">SIT Rolos</a> - Research platform for
|
||
materials from Schaffhausen Institute of Technology
|
||
(<em>proprietary</em>, Switzerland).</li>
|
||
</ul>
|
||
<h2 id="machine-readable-materials-datasets">Machine-readable materials
|
||
datasets</h2>
|
||
<ul>
|
||
<li><a href="http://www.aflowlib.org">AFLOW</a> - Flow for Materials
|
||
Discovery repository (<em>cf.</em> <strong>AFLOW</strong>
|
||
framework).</li>
|
||
<li><a href="https://atb.uq.edu.au">ATB</a> - Automated Topology Builder
|
||
and Repository.</li>
|
||
<li><a href="https://crystdb.nims.go.jp/en">AtomWork</a> and <a
|
||
href="https://atomwork-adv.nims.go.jp">AtomWork-Adv</a> - Data platform
|
||
of NIMS, Japan (based on the PAULING FILE experimental database).</li>
|
||
<li><a href="https://imet-db.ru">Baikov Institute of Metallurgy and
|
||
Materials Science</a> - Databases of Russian Academy of Sciences.</li>
|
||
<li><a href="http://www.carolinamatdb.org">Carolina Materials
|
||
Database</a> - an ML-DFT database of the University of South
|
||
Carolina.</li>
|
||
<li><a href="https://cascadesdb.org">CascadesDB</a> - Molecular dynamics
|
||
simulations of collision cascades, by the International Atomic Energy
|
||
Agency.</li>
|
||
<li><a href="https://www.catalysis-hub.org">Catalysis Hub</a> -
|
||
Web-platform for sharing data and software for computational catalysis
|
||
research.</li>
|
||
<li><a href="http://cccbdb.nist.gov">cccbdb</a> - Computational
|
||
Chemistry Comparison and Benchmark Database.</li>
|
||
<li><a href="https://www.ccdc.cam.ac.uk">CCDC</a> - Cambridge
|
||
Crystallographic Data Centre (partly <em>proprietary</em>).</li>
|
||
<li><a href="https://citrination.com">Citrination</a> - AI-Powered
|
||
Materials Data Platform (partly <em>proprietary</em>).</li>
|
||
<li><a href="https://wiki.fysik.dtu.dk/cmr">CMR</a> - Computational
|
||
Materials Repository (<em>cf.</em> <strong>ASE</strong> framework).</li>
|
||
<li><a href="https://www.crystallography.net">COD</a> - Crystallography
|
||
Open Database (including theoretical database).</li>
|
||
<li><a href="http://gurka.fysik.uu.se/ESP">ESP</a> - Electronic
|
||
Structure Project.</li>
|
||
<li><a href="https://materials.hybrid3.duke.edu/">HybriD3 Materials
|
||
Database</a> - A comprehensive collection of experimental and
|
||
computational materials data for crystalline organic-inorganic
|
||
compounds.</li>
|
||
<li><a href="https://icsd.products.fiz-karlsruhe.de">ICSD</a> -
|
||
Inorganic Crystal Structure Database (partly <em>proprietary</em>).</li>
|
||
<li><a href="https://jarvis.nist.gov">JARVIS</a> - Joint Automated
|
||
Repository for Various Integrated Simulations (NIST).</li>
|
||
<li><a href="https://khazana.gatech.edu">Khazana</a> - Repository for
|
||
data created in atomistic simulations, features also the polymer
|
||
genome.</li>
|
||
<li><a href="https://www.materialscloud.org">Materials Cloud</a> - A
|
||
Platform for Open Materials Science (<em>cf.</em> <strong>AiiDA</strong>
|
||
framework).</li>
|
||
<li><a href="https://www.mgedata.cn">Materials Genome Engineering
|
||
Databases of China</a> - National integration platform (<em>cf.</em>
|
||
<strong>MatCloud</strong>).</li>
|
||
<li><a href="https://materialsmine.org">MaterialsMine</a> - An
|
||
open-source repository for nanocomposite data (NanoMine) and mechanical
|
||
metamaterials data (MetaMine).</li>
|
||
<li><a href="https://www.materialsproject.org">Materials Project</a> -
|
||
Computed information on known and predicted materials (<em>cf.</em>
|
||
<strong>Pymatgen</strong> framework).</li>
|
||
<li><a href="https://materialsdatafacility.org">MDF</a> - Materials Data
|
||
Facility, a set of data services built specifically to support materials
|
||
science researchers.</li>
|
||
<li><a href="https://qcarchive.molssi.org">MolSSI</a> - The MolSSI
|
||
Quantum Chemistry Archive.</li>
|
||
<li><a href="https://mpds.io">MPDS</a> - Materials Platform for Data
|
||
Science (based on the PAULING FILE experimental database, partly
|
||
<em>proprietary</em>).</li>
|
||
<li><a href="http://mpod.cimav.edu.mx">MPOD</a> - Material Properties
|
||
Open Database.</li>
|
||
<li><a href="http://mse.fhi-berlin.mpg.de">MSE</a> - Test Set for
|
||
Materials Science and Engineering.</li>
|
||
<li><a href="https://nanohub.org/developer">nanoHUB</a> - Place for
|
||
computational nanotechnology research, education, and
|
||
collaboration.</li>
|
||
<li><a href="https://nomad-lab.eu">NOMAD</a> - Novel Materials
|
||
Discovery, Repository, and Laboratory (<em>cf.</em> <strong>NOMAD
|
||
Oasis</strong>).</li>
|
||
<li><a href="http://materials.nrel.gov">NREL MatDB</a> - Computational
|
||
database of thermochemical and electronic properties of materials for
|
||
renewable energy applications</li>
|
||
<li><a href="https://omdb.mathub.io">Organic Materials Database</a> -
|
||
Electronic structure database for 3-dimensional organic crystals
|
||
(Nordita).</li>
|
||
<li><a href="http://openmaterialsdb.se">Open Materials Database</a> -
|
||
Materials-genome-type repository from ab-inito calculations
|
||
(<em>cf.</em> <strong>httk</strong> framework).</li>
|
||
<li><a href="https://openkim.org">OpenKIM</a> - Repository of
|
||
interatomic potential implementations and computational protocols for
|
||
testing them.</li>
|
||
<li><a href="http://oqmd.org">OQMD</a> - Open Quantum Materials Database
|
||
(<em>cf.</em> <strong>qmpy</strong> framework).</li>
|
||
<li><a href="http://phonondb.mtl.kyoto-u.ac.jp">Phonon database at Kyoto
|
||
university</a> - Computational phonon band structures, density of states
|
||
and thermal properties.</li>
|
||
<li><a href="https://pqr.pitt.edu">Pitt Quantum Repository</a> -
|
||
Molecular properties predicted from quantum mechanics.</li>
|
||
<li><a href="https://solsa.crystallography.net/rod/">ROD</a> - Raman
|
||
Open Database.</li>
|
||
<li><a href="https://www.topologicalquantumchemistry.org">Topological
|
||
Materials Database</a> - A Complete Catalogue of High-Quality
|
||
Topological Materials.</li>
|
||
</ul>
|
||
<h2 id="standardization-initiatives">Standardization initiatives</h2>
|
||
<ul>
|
||
<li><a href="https://blueobelisk.github.io">Blue Obelisk</a> - Movement
|
||
for open data, open source and open standards in chemistry and materials
|
||
science (by Murray-Rust).</li>
|
||
<li><a href="https://www.iucr.org/resources/cif">CIF</a> -
|
||
Crystallographic Information File, a standard for crystallographic
|
||
information (by IUCr, International Union of Crystallography).</li>
|
||
<li><a href="http://www.xml-cml.org">CML</a> - Chemical Markup Language:
|
||
molecules, compounds, reactions, spectra, crystals <em>etc.</em> (by
|
||
Murray-Rust).</li>
|
||
<li><a href="https://colabfit.org">ColabFit</a> - Collaborative
|
||
infrastructure for the development and distribution of state-of-the-art
|
||
data-driven interatomic potentials (DDIPs).</li>
|
||
<li><a href="https://github.com/emmo-repo/EMMO">EMMO</a> - European
|
||
Materials Modelling Ontology.</li>
|
||
<li><a
|
||
href="https://gitlab.com/ElectronicStructureLibrary/escdf/escdf-specifications">ESCDF</a>
|
||
- Electronic Structure Common Data Format.</li>
|
||
<li><a href="https://github.com/Exabyte-io/esse">ESSE</a> - Exabyte
|
||
Source of Schemas and Examples designed for digital materials
|
||
science.</li>
|
||
<li><a href="https://citrineinformatics.github.io/gemd-docs/">GEMD</a> -
|
||
Graphical Expression of Materials Data (by Citrine), supersedes
|
||
<em>PIF</em>.</li>
|
||
<li><a href="http://www.jcamp-dx.org">JCAMP-DX</a> - Electronic data
|
||
standards for chemical and spectroscopy information (by IUPAC).</li>
|
||
<li><a href="https://openkim.org/kim-api/">KIM API</a> - API standard
|
||
for connecting molecular simulation codes with interatomic models.</li>
|
||
<li><a href="https://nomad-lab.eu/services/metainfo">NOMAD Meta Info</a>
|
||
- Schema for storing results of ab initio and force-field atomistic
|
||
simulations (by NOMAD Laboratory).</li>
|
||
<li><a href="https://www.optimade.org">OPTIMADE</a> - Open Databases
|
||
Integration for Materials Design, a REST API standard for exchanging
|
||
materials information.</li>
|
||
<li><a
|
||
href="https://citrineinformatics.github.io/pif-documentation/index.html">PIF</a>
|
||
- Physical Information File schema (by Citrine), superseded by
|
||
<em>GEMD</em>.</li>
|
||
<li><a href="https://doi.org/10.5281/zenodo.2456346">Semantic Assets for
|
||
Materials Science</a> - Task group within the <a
|
||
href="https://rd-alliance.org/groups/vocabulary-services-interest-group.html">vocabulary
|
||
services interest group</a> of the Research Data Alliance.</li>
|
||
<li><a href="https://open-forcefield-toolkit.readthedocs.io">Open Force
|
||
Field Toolkit</a> - Specification for encoding molecular mechanics force
|
||
fields (by <a href="http://openforcefield.org">Open Force Field
|
||
Initiative</a>).</li>
|
||
</ul>
|
||
<h2 id="similar-compilations">Similar compilations</h2>
|
||
<ul>
|
||
<li><a href="https://atomistic.software">atomistic.software</a> - a
|
||
collection of major atomistic simulation engines with citation info</li>
|
||
<li><a href="https://doi.org/10.1002/advs.201900808">Data‐Driven
|
||
Materials Science: Status, Challenges, and Perspectives</a></li>
|
||
<li><a
|
||
href="https://github.com/neo-chem/awesome-chemical-data">Experimental
|
||
chemistry and materials science data</a></li>
|
||
<li><a href="https://emmc.info/taxonda">European Materials Modelling
|
||
Council Taxondas</a></li>
|
||
<li><a href="http://en.iric.imet-db.ru">Information Resources on
|
||
Inorganic Chemistry</a> - a collection from Baikov Institute of
|
||
Metallurgy and Materials Science, Russia.</li>
|
||
<li><a
|
||
href="https://github.com/blaiszik/Materials-Databases">Materials-Related
|
||
Databases</a></li>
|
||
</ul>
|
||
<h2 id="license">License</h2>
|
||
<p><a href="https://creativecommons.org/publicdomain/zero/1.0/"><img
|
||
src="http://mirrors.creativecommons.org/presskit/buttons/88x31/svg/cc-zero.svg"
|
||
alt="CC0" /></a></p>
|