Skip to content
Curated list of known efforts in materials informatics
Branch: master
Clone or download
blokhin Update README.md
Added info for AtomWork (MatNavi)
Latest commit db78380 Sep 18, 2019
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
CONTRIBUTING.md Polished contrib guide Feb 16, 2018
README.md Update README.md Sep 18, 2019

README.md

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.

Contents

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.

License

CC0

You can’t perform that action at this time.