Awesome Materials Informatics | Massive Resources ⭐

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.


  • Software and products
  • Cloud simulation platforms
  • Machine-readable materials datasets
  • Standardization initiatives
  • Similar compilations

Software and products

  • AFLOW - High-Throughput ab-initio Computing (C++).
  • AiiDA - Automated Infrastructure and Database for Ab-initio design (Python). Github Stars
  • ASE - Atomic Simulation Environment (Python).
  • ASR - Atomic Simulation Recipes, based on ASE (Python).
  • atomate - Materials science workflows based on FireWorks, developed at LBNL (Python). Github Stars
  • BIOVIA Materials Studio - Proprietary simulation infrastructure.
  • CAMD - Agent-based sequential learning software for materials discovery (Python). Github Stars
  • cclib - Parse and interpret the results of computational chemistry packages (Python). Github Stars
  • cctbx - Computational Crystallography Toolbox (C++). Github Stars
  • Custodian - Simple, robust and flexible just-in-time (JIT) job management framework (Python). Github Stars
  • FireWorks - Workflow engine developed at LBNL (Python). Github Stars
  • Granta MI - Proprietary enterprise infrastructure for the materials data.
  • httk - High-throughput toolkit (Python). Github Stars
  • ioChem-BD - Solution to manage computational chemistry Big Data (Java).
  • matador - A library for aggregation and analysis of high-throughput DFT (Python). Github Stars
  • matminer - A library for data mining in materials science (Python) Github Stars
  • MDCS - Materials Data Curation System (Python). Github Stars
  • MedeA - Proprietary computational Tcl environment by Materials Design, Inc.
  • OACIS - Job management software for simulation studies using a Ruby on Rails webserver. Github Stars
  • optimade-python-tools - Tools for OPTIMADE APIs in Python. Github Stars
  • pyiron - Integrated development environment (IDE) for computational materials science (Python). Github Stars
  • pymatflow - Toolbox for (high-throughput) DFT modeling of materials (Python). Github Stars
  • Pymatgen - A robust, open-source Python library for materials analysis. Github Stars
  • pymks - Materials Knowledge System (Python). Github Stars
  • QMForge - Python framework and GUI for analyzing results of quantum chemistry codes.
  • QMflows - Python library for input generation and task handling in computational chemistry. Github Stars
  • qmpy - Python backend creating and running the Open Quantum Materials Database. Github Stars
  • RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python. Github Stars
  • tilde - Python framework for ab initio data repositories. Github Stars

Cloud simulation platforms

  • AiiDA lab - Web platform & GUI for AiiDA in the Cloud (cf. AiiDA framework)
  • 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.

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.
  • CascadesDB - Molecular dynamics simulations of collision cascades, by the International Atomic Energy Agency.
  • Catalysis Hub - Web-platform for sharing data and software for computational catalysis research.
  • cccbdb - Computational Chemistry Comparison and Benchmark Database.
  • CCDC - Cambridge Crystallographic Data Centre (partly proprietary).
  • 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.
  • HybriD3 Materials Database - A comprehensive collection of experimental and computational materials data for crystalline organic-inorganic compounds.
  • ICSD - Inorganic Crystal Structure Database (partly proprietary).
  • JARVIS - Joint Automated Repository for Various Integrated Simulations (NIST).
  • 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.
  • NoMaD - Novel Materials Discovery, Repository and Laboratory.
  • NREL MatDB - Computational database of thermochemical and electronic properties of materials for renewable energy applications
  • Organic Materials Database - Electronic structure database for 3-dimensional organic crystals (Nordita).
  • Open Materials Database - Materials-genome-type repository from ab-inito calculations (cf. httk framework).
  • OpenKIM - Repository of interatomic potential implementations and computational protocols for testing them.
  • OQMD - Open Quantum Materials Database (cf. qmpy framework).
  • Phonon database at Kyoto university - Computational phonon band structures, density of states and thermal properties.
  • Pitt Quantum Repository - Molecular properties predicted from quantum mechanics.
  • 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).
  • ColabFit - Collaborative infrastructure for the development and distribution of state-of-the-art data-driven interatomic potentials (DDIPs).
  • EMMO - European Materials Modelling Ontology.
  • ESCDF - Electronic Structure Common Data Format.
  • ESSE - Exabyte Source of Schemas and Examples designed for digital materials science.
  • GEMD - Graphical Expression of Materials Data (by Citrine), supersedes PIF.
  • JCAMP-DX - Electronic data standards for chemical and spectroscopy information (by IUPAC).
  • KIM API - API standard for connecting molecular simulation codes with interatomic models.
  • NOMAD Meta Info - Schema for storing results of ab initio and force-field atomistic simulations (by NOMAD Laboratory).
  • OPTIMADE - Open Databases Integration for Materials Design, a REST API standard for exchanging materials information.
  • PIF - Physical Information File schema (by Citrine), superseded by GEMD.
  • Semantic Assets for Materials Science - Task group within the vocabulary services interest group of the Research Data Alliance.
  • SMIRNOFF - Specification for encoding molecular mechanics force fields (by Open Force Field Initiative).

Similar compilations



Source: GitHub



Once the topic start with Awesome and post by Chief @SaM . It’s AWESOME…


It really great to go through it. Well researched. Thanks