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
- Cloud simulation platforms
- Machine-readable materials datasets
- Standardization initiatives
- Similar compilations
- 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).
- 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).
- 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.
- Exabyte - Materials Modeling 2.0 (proprietary cloud engine from Silicon Valley).
- MatCloud - Cloud-based computational infrastructure of the Chinese Materials Genome Project.
- Materials Square - Ab initio and CALPHAD simulations cloud from South Korea.
- 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.
- CascadesDB - Molecular dynamics simulations of collision cascades, by the International Atomic Energy Agency.
- 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.
- 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.
- Data‐Driven Materials Science: Status, Challenges, and Perspectives
- European Materials Modelling Council Taxondas
- Information Resources on Inorganic Chemistry - a collection from Baikov Institute of Metallurgy and Materials Science, Russia.
- Materials-Related Databases
