Awesome Materials Informatics

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.

Contents

• Software frameworks
• Machine-readable materials datasets
• Standardization initiatives

Software frameworks

• AFLOW - High-Throughput ab-initio Computing (C++).
• AiiDA - Automated Infrastructure and Database for Ab-initio design (Python).
• ASE - Atomic Simulation Environment (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.
• 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
• 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).
• Materials Cloud - A Platform for Open Materials Science (cf. AiiDA framework).
• 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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