# Awesome Materials Informatics | Massive Resources ⭐ **URL:** \ **Category:** Give-Away and Freebies\ **Tags:** tools, freebies\ **Created:** [January 27, 2021, 12:11pm UTC](https://onehack.st/t/awesome-materials-informatics-massive-resources/171046 "2021-01-27T12:11:49Z")\ **Posts on this page:** 4\ **Page:** 1
**Author:** ![Aina](https://onehack.st/user_avatar/onehack.st/aina/32/167469_2.png) [@Aina](https://onehack.st/u/Aina)\ **Post date:** [January 27, 2021, 12:11pm UTC](https://onehack.st/t/awesome-materials-informatics-massive-resources/171046/1 "2021-01-27T12:11:49Z")
![image](https://onehack.st/uploads/default/original/3X/2/9/293c31d88e9c0af848c23caad0638908d8be2a8f.jpeg) # Awesome Materials Informatics ![Awesome](https://camo.githubusercontent.com/abb97269de2982c379cbc128bba93ba724d8822bfbe082737772bd4feb59cb54/68747470733a2f2f63646e2e7261776769742e636f6d2f73696e647265736f726875732f617765736f6d652f643733303566333864323966656437386661383536353265336136336531353464643865383832392f6d656469612f62616467652e737667) 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. ## Contents - Software and products - Cloud simulation platforms - Machine-readable materials datasets - Standardization initiatives - Similar compilations ## 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://camo.githubusercontent.com/192cdaaffec4210288436260cbc929c1fabfc227151d4f536b20f7ba7c4d39a0/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f61696964617465616d2f61696964612d636f72653f7374796c653d736f6369616c)](https://github.com/aiidateam/aiida-core) - [ASE](https://wiki.fysik.dtu.dk/ase) - Atomic Simulation Environment ( **Python** ). - [ASR](https://gitlab.com/dtorel/asr) - Atomic Simulation Recipes, based on ASE ( **Python** ). - [atomate](https://hackingmaterials.github.io/atomate) - Materials science workflows based on FireWorks, developed at LBNL ( **Python** ). [![Github Stars](https://camo.githubusercontent.com/5a15638b46b7e3736ed17ff9160f167d94ae7ba4d77f2d53cb26311573a4060d/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f6861636b696e676d6174657269616c732f61746f6d6174653f7374796c653d736f6369616c)](https://github.com/hackingmaterials/atomate) - [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://camo.githubusercontent.com/3ca72a1dc2153bd2dd462936845ce4ff6b0a23f2c0825d2ffa4ce0b9c3de9a3f/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f7472692d616d64642f63616d643f7374796c653d736f6369616c)](https://github.com//tri-amdd/camd) - [cclib](https://cclib.github.io/) - Parse and interpret the results of computational chemistry packages ( **Python** ). [![Github Stars](https://camo.githubusercontent.com/845fd3780a27c2c05c32d724e5bcde58408936338d7a0d38742e9e22c020be19/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f63636c69622f63636c69623f7374796c653d736f6369616c)](https://github.com/cclib/cclib) - [cctbx](https://cctbx.github.io/) - Computational Crystallography Toolbox ( **C++** ). [![Github Stars](https://camo.githubusercontent.com/e492ab2e68d34ab6545e933891fa60dfcd607edf9930e59dbe1dfa2aac174472/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f63637462782f63637462785f70726f6a6563743f7374796c653d736f6369616c)](https://github.com/cctbx/cctbx_project) - [Custodian](https://github.com/materialsproject/custodian) - Simple, robust and flexible just-in-time (JIT) job management framework ( **Python** ). [![Github Stars](https://camo.githubusercontent.com/c4700d8774f2e0caeb7f52e5f11102f4b2c4898d1b41f192b57bd75ea18f4f70/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f6d6174657269616c7370726f6a6563742f637573746f6469616e3f7374796c653d736f6369616c)](https://github.com/materialsproject/custodian) - [FireWorks](https://materialsproject.github.io/fireworks) - Workflow engine developed at LBNL ( **Python** ). [![Github Stars](https://camo.githubusercontent.com/343fbfed73625d8ba7323c81fa28df55dd8bf05fbb99fd1ff3640ef443adc64e/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f6d6174657269616c7370726f6a6563742f66697265776f726b733f7374796c653d736f6369616c)](https://github.com/materialsproject/fireworks) - [Granta MI](https://www.grantadesign.com/products/mi) - _Proprietary_ enterprise infrastructure for the materials data. - [httk](https://httk.openmaterialsdb.se/) - High-throughput toolkit ( **Python** ). [![Github Stars](https://camo.githubusercontent.com/91682ab71501126ab5f67278f6142a719af7ccd729b1c2ddeeadf016dbcebd84/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f72617274696e6f2f6874746b3f7374796c653d736f6369616c)](https://github.com/rartino/httk) - [ioChem-BD](https://www.iochem-bd.org/) - Solution to manage computational chemistry Big Data ( **Java** ). - [matador](https://github.com/ml-evs/matador) - A library for aggregation and analysis of high-throughput DFT ( **Python** ). [![Github Stars](https://camo.githubusercontent.com/f67c097ff190e8a8d0af0943d88626e9b12e0d5bc4d69e0a430e4252d93a2090/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f6d6c2d6576732f6d617461646f723f7374796c653d736f6369616c)](https://github.com/ml-evs/matador) - [matminer](https://github.com/hackingmaterials/matminer) - A library for data mining in materials science ( **Python** ) [![Github Stars](https://camo.githubusercontent.com/23c297e492239a4b80d0e7ebb358d8b65d835c2d8af3fa8bf39a261984f35d60/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f6861636b696e676d6174657269616c732f6d61746d696e65723f7374796c653d736f6369616c)](https://github.com/hackingmaterials/matminer) - [MDCS](https://github.com/usnistgov/MDCS) - Materials Data Curation System ( **Python** ). [![Github Stars](https://camo.githubusercontent.com/1d01cac0127c3db40046afafd44b8fef8e8ee918cf18caf0b41148131e0c40a2/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f75736e697374676f762f4d4443533f7374796c653d736f6369616c)](https://github.com/usnistgov/MDCS) - [MedeA](https://www.materialsdesign.com/medea-software) - _Proprietary_ computational **Tcl** environment by Materials Design, Inc. - [OACIS](https://crest-cassia.github.io/oacis/en/) - Job management software for simulation studies using a **Ruby on Rails** webserver. [![Github Stars](https://camo.githubusercontent.com/ff847802e39db6ae21baa49851230791cbac953d59db2a619b7e67aecb26d7b3/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f63726573742d6361737369612f6f616369733f7374796c653d736f6369616c)](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://camo.githubusercontent.com/ee8ddac42147b1eb26d151e4bd5a749a53976244866e263713c8ed6a359a5878/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f4d6174657269616c732d436f6e736f727469612f6f7074696d6164652d707974686f6e2d746f6f6c733f7374796c653d736f6369616c)](https://github.com/Materials-Consortia/optimade-python-tools) - [pyiron](https://github.com/pyiron) - Integrated development environment (IDE) for computational materials science ( **Python** ). [![Github Stars](https://camo.githubusercontent.com/7b6e25ad2ad0eec3849b3fd3e951319ad5956123b3b99dd5742ddb3051cc0905/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f707969726f6e2f707969726f6e3f7374796c653d736f6369616c)](https://github.com/pyiron/pyiron) - [pymatflow](https://github.com/DeqiTang/pymatflow) - Toolbox for (high-throughput) DFT modeling of materials ( **Python** ). [![Github Stars](https://camo.githubusercontent.com/6e530769132d63453593516261103eecd4aa154aa9b1e72dbe201e2d3bb4f054/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f6465716974616e672f70796d6174666c6f773f7374796c653d736f6369616c)](https://github.com/deqitang/pymatflow) - [Pymatgen](https://pymatgen.org/) - A robust, open-source **Python** library for materials analysis. [![Github Stars](https://camo.githubusercontent.com/743060f98a82204832b6fa2e90880cf235439b5c893d10aa253c3f45c8bf2331/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f6d6174657269616c7370726f6a6563742f70796d617467656e3f7374796c653d736f6369616c)](https://github.com/materialsproject/pymatgen) - [pymks](https://pymks.org/) - Materials Knowledge System ( **Python** ). [![Github Stars](https://camo.githubusercontent.com/61731c7e46810ad6ccaef3e1205b428ac50e664e78b33b82afdd7d786be94ad2/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f6d6174657269616c73696e6e6f766174696f6e2f70796d6b733f7374796c653d736f6369616c)](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://camo.githubusercontent.com/f326faf6f4ee4b136f337ff5fe179abd509a0b846406b042c6f68eeb8b9a703c/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f53434d2d4e562f716d666c6f77733f7374796c653d736f6369616c)](https://github.com/SCM-NV/qmflows) - [qmpy](https://pythonhosted.org/qmpy) - **Python** backend creating and running the Open Quantum Materials Database. [![Github Stars](https://camo.githubusercontent.com/0e9c4df6a6ff32784a4bead05883c57d7aed4dea694bcc7c5aa38c2ac31444de/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f776f6c766572746f6e2d72657365617263682d67726f75702f716d70793f7374796c653d736f6369616c)](https://github.com/wolverton-research-group/qmpy) - [RDKit](https://github.com/rdkit/rdkit) - A collection of cheminformatics and machine-learning software written in **C++** and **Python**. [![Github Stars](https://camo.githubusercontent.com/04f233f09befc0c4f3dd3105fb64a7950b2d056823e9bfba1ed621a609ce6571/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f72646b69742f72646b69743f7374796c653d736f6369616c)](https://github.com/rdkit/rdkit) - [tilde](https://github.com/tilde-lab/tilde) - **Python** framework for ab initio data repositories. [![Github Stars](https://camo.githubusercontent.com/4bd0df2f61bbf76d828aec11d066855d808cbc954091e9a7347f4efc5fd0e1d4/68747470733a2f2f696d672e736869656c64732e696f2f6769746875622f73746172732f74696c64652d6c61622f74696c64653f7374796c653d736f6369616c)](https://github.com/tilde-lab/tilde) ## Cloud simulation platforms - [AiiDA lab](https://www.materialscloud.org/aiidalab) - Web platform & GUI for AiiDA in the Cloud (_cf._ **AiiDA** framework) - [Exabyte](https://github.com/Exabyte-io) - Materials Modeling 2.0 (_proprietary_ cloud engine from Silicon Valley). - [MatCloud](http://matcloud.cnic.cn/) - Cloud-based computational infrastructure of the Chinese Materials Genome Project. - [Materials Square](https://www.materialssquare.com/) - Ab initio and CALPHAD simulations cloud from South Korea. ## Machine-readable materials datasets - [AFLOW](http://www.aflowlib.org/) - Flow for Materials Discovery repository (_cf._ **AFLOW** framework). - [ATB](http://compbio.biosci.uq.edu.au/atb) - 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](http://bg.imet-db.ru/) - Russian databases. - [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** ). - [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. - [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-coe.eu/) - Novel Materials Discovery, Repository and Laboratory. - [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. ## 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://esl.cecam.org/ESCDF_-_Electronic_Structure_Common_Data_Format) - 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://metainfo.nomad-coe.eu/nomadmetainfo_public/archive.html) - 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. - [SMIRNOFF](https://open-forcefield-toolkit.readthedocs.io/en/latest/smirnoff.html) - Specification for encoding molecular mechanics force fields (by [Open Force Field Initiative](http://openforcefield.org/)). ## Similar compilations - [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](https://camo.githubusercontent.com/80163f7b2e90d10162f1b595c71e432e245537c055de2dcf49846b5af8ab786a/687474703a2f2f6d6972726f72732e6372656174697665636f6d6d6f6e732e6f72672f70726573736b69742f627574746f6e732f38387833312f7376672f63632d7a65726f2e737667)](https://creativecommons.org/publicdomain/zero/1.0/) `Source: GitHub` ## ENJOY & HAPPY LEARNING! ❤ ---
**Author:** ![Aina](https://onehack.st/user_avatar/onehack.st/aina/32/167469_2.png) [@Aina](https://onehack.st/u/Aina)\ **Post date:** [January 27, 2021, 12:15pm UTC](https://onehack.st/t/awesome-materials-informatics-massive-resources/171046/2 "2021-01-27T12:15:45Z")
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**Author:** ![Huteng\_Batute](https://onehack.st/user_avatar/onehack.st/huteng_batute/32/12321_2.png) [@Huteng\_Batute](https://onehack.st/u/Huteng_Batute)\ **Post date:** [January 28, 2021, 12:19am UTC](https://onehack.st/t/awesome-materials-informatics-massive-resources/171046/3 "2021-01-28T00:19:47Z")
Once the topic start with Awesome and post by Chief @Aina . It’s AWESOME… ---
**Author:** ![Akhil\_Aggarwal](https://onehack.st/user_avatar/onehack.st/akhil_aggarwal/32/74945_2.png) [@Akhil\_Aggarwal](https://onehack.st/u/Akhil_Aggarwal)\ **Post date:** [January 28, 2021, 6:29am UTC](https://onehack.st/t/awesome-materials-informatics-massive-resources/171046/4 "2021-01-28T06:29:26Z")
It really great to go through it. Well researched. Thanks