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Curated list of known efforts in materials informatics
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Awesome Materials Informatics Awesome

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.


Software frameworks

  • AFLOW - High-Throughput ab-initio Computing (C++).
  • AiiDA - Automated Infrastructure and Database for Ab-initio design (Python).
  • ASE - Atomic Simulation Environment (Python).
  • ASR - Atomic Simulation Recipes, based on ASE (Python).
  • atomate - Materials science workflows based on FireWorks, developed at LBNL (Python).
  • BIOVIA Materials Studio - Proprietary simulation infrastructure.
  • cclib - Python library for parsing and interpreting the results of computational chemistry packages.
  • cctbx - Computational Crystallography Toolbox (C++).
  • Custodian - Simple, robust and flexible just-in-time (JIT) job management framework (Python).
  • Exabyte - Materials Modeling 2.0 (proprietary cloud engine from Silicon Valley).
  • FireWorks - Workflow engine developed at LBNL (Python).
  • Granta MI - Proprietary enterprise infrastructure for the materials data.
  • httk - High-throughput toolkit (Python).
  • ioChem-BD - Solution to manage computational chemistry Big Data (Java).
  • MatCloud - Cloud-based computational infrastructure of the Chinese Materials Genome Project.
  • MDCS - Materials Data Curation System (Python).
  • MedeA - Proprietary computational Tcl environment by Materials Design, Inc.
  • OACIS - Job management software for simulation studies using a Ruby on Rails webserver.
  • pyiron - An integrated development environment (IDE) for computational materials science (Python).
  • Pymatgen - Python Materials Genomics, a robust, open-source Python library for materials analysis.
  • pymks - Materials Knowledge System in Python.
  • QMForge - Python framework.
  • qmpy - Python backend responsible for creating and running the Open Quantum Materials Database.
  • tilde - Python framework for ab initio data repositories.

Machine-readable materials datasets

  • AFLOW - Flow for Materials Discovery repository (cf. AFLOW framework).
  • ATB - Automated Topology Builder and Repository.
  • AtomWork and AtomWork-Adv - Data platform of NIMS, Japan (based on the PAULING FILE experimental database).
  • Baikov Institute of Metallurgy and Materials Science - Russian databases.
  • cccbdb - Computational Chemistry Comparison and Benchmark Database.
  • CCDC - Cambridge Crystallographic Data Centre (partly proprietary).
  • CEPDB - Harvard Clean Energy Project.
  • Citrination - AI-Powered Materials Data Platform (partly proprietary).
  • CMR - Computational Materials Repository (cf. ASE framework).
  • COD - Crystallography Open Database (including theoretical database).
  • ESP - Electronic Structure Project.
  • ICSD - Inorganic Crystal Structure Database (partly proprietary).
  • Khazana - Repository for data created in atomistic simulations, features also the polymer genome.
  • Materials Cloud - A Platform for Open Materials Science (cf. AiiDA framework).
  • Materials Genome Engineering Databases of China - National integration platform (cf. MatCloud).
  • Materials Project - Computed information on known and predicted materials (cf. Pymatgen framework).
  • MDF - Materials Data Facility, a set of data services built specifically to support materials science researchers.
  • MPDS - Materials Platform for Data Science (based on the PAULING FILE experimental database, partly proprietary).
  • MPOD - Material Properties Open Database.
  • MSE - Test Set for Materials Science and Engineering.
  • nanoHUB - Place for computational nanotechnology research, education, and collaboration.
  • Nanomaterial Registry - Fully curated resource that archives research data on nanomaterials.
  • NoMaD - Novel Materials Discovery, Repository and Laboratory.
  • NREL MatDB
  • Open Materials Database - Materials-genome-type repository from ab-inito calculations (cf. httk framework).
  • OQMD - Open Quantum Materials Database (cf. qmpy framework).
  • Phonon database at Kyoto university
  • ROD - Raman Open Database.

Standardization initiatives

  • Blue Obelisk - Movement for open data, open source and open standards in chemistry and materials science (by Murray-Rust).
  • CIF - Crystallographic Information File, a standard for crystallographic information (by IUCr, International Union of Crystallography).
  • CML - Chemical Markup Language: molecules, compounds, reactions, spectra, crystals etc. (by Murray-Rust).
  • EMMO - European Materials Modelling Ontology (in development).
  • ESCDF - Electronic Structure Common Data Format.
  • OPTiMaDe - Open Databases Integration for Materials Design (by Rignanese, Marzari, Scheffler).
  • Semantic Assets for Materials Science - Task group within the vocabulary services interest group of the Research Data Alliance.



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