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Curated list of known efforts in materials informatics, i.e. in modern materials science

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Awesome Materials Informatics Awesome

DOI

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 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
  • aviary - Predict materials properties using compositions and Wyckoff representations (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
  • CDVAE - Python Crystal Diffusion Variational AutoEncoder (CDVAE) generates novel stable materials via inverse design. Github Stars
  • CrabNet - Predict materials properties using only the composition information. (Python). GitHub Repo stars
  • Crystal Toolkit - A framework for building web apps for materials science powering the new Materials Project website. Github Stars
  • Custodian - Simple, robust and flexible just-in-time (JIT) job management framework (Python). Github Stars
  • datamol - Molecular Manipulation Made Easy. A light wrapper build on top of RDKit (Python). Github Stars
  • ElMD - Quantify the chemical similarity between two compositions using the Element Movers Distance. 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
  • ICMD - A digital materials design platform in the cloud from QuesTek Innovations LLC (proprietary).
  • ioChem-BD - Solution to manage computational chemistry Big Data (Java).
  • MAST-ML - An open-source Python package designed to broaden and accelerate the use of machine learning in materials science research (Python). Github Stars
  • matador - A library for aggregation and analysis of high-throughput DFT (Python). Github Stars
  • matbench - Matbench: Benchmarks for materials science property prediction (Python). Github Stars
  • matbench-genmetrics - Generative materials benchmarking metrics, inspired by guacamol and CDVAE (Python). Github Stars
  • matminer - A library for data mining in materials science (Python). Github Stars
  • MatSciBERT - A Materials Domain Language Model for Text Mining and Information Extraction (Python).GitHub Repo stars
  • mat_discover - Find high-performance candidates in chemical spaces, composition-only (Python). GitHub Repo stars
  • MDCS - Materials Data Curation System (Python). Github Stars
  • MedeA - Proprietary computational Tcl environment by Materials Design, Inc.
  • MODNet - Select optimal descriptions and build models for predicting materials properties (Python). Github Stars
  • mp-time-split - Use time-based cross-validation splits from Materials Project for generative modeling benchmarking (Python). Github Stars
  • NOMAD Oasis - A web-based software to manage and share materials data (Python/javascript). Github Stars
  • 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
  • piro - Software for evaluating pareto-optimal synthesis pathways (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
  • Pymatviz - A toolkit for visualizations in materials informatics. 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
  • quacc - Python platform for high-throughput, database-driven computational materials science and quantum chemistry Github Stars
  • RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python. Github Stars
  • SEAMM - Simulation Environment for Atomistic and Molecular Modeling (Python). Github Stars
  • SLAMD - An open source web app for data driven acceleration of cement and concrete development through digital lab twin and AI optimization (Python/javascript). Github Stars
  • tilde - Python framework for ab initio data repositories. Github Stars
  • xtal2png - Python package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative models. Github Stars

Cloud simulation platforms and AI startups

  • Absolidix - An early preview of the on-demand cloud simulations of materials from MPDS (PAULING FILE) with AiiDA framework.
  • AiiDAlab - Web platform & GUI for AiiDA in the Cloud (cf. AiiDA framework).
  • Ångström AI - Accelerating molecular simulation using generative AI (California, USA).
  • Atomic Tessellator - Computational chemistry cloud and AI lab from New Zealand.
  • Azure Quantum Elements - Microsoft's Quantum Computing including generative chemistry and accelerated DFT.
  • Compular - New materials development cloud from Sweden.
  • CuspAI - Combat Climate Change with AI-Designed Materials (Cambridge, UK).
  • Entalpic - AI-driven company for discovering new chemical processes and materials (France).
  • LMDS - The Liverpool materials discovery server hosts computational tools to help experimental chemists search for new materials.
  • Mat3ra - Materials Modeling 2.0 (cloud engine from Silicon Valley). GitHub followers
  • MatCloud - Cloud-based computational infrastructure of the Chinese Materials Genome Project (China).
  • Materials Square - Ab initio and CALPHAD simulations cloud (South Korea).
  • Matlantis - Accelerated materials discovery platform (Japan). GitHub followers
  • Orbital Materials - Advanced materials, made with AI (UK).
  • Radical AI - Accelerating materials R&D (New York, USA).
  • Quantistry Lab - Cloud-based simulations of syntheses, designing novel materials, computational chemistry (Germany).
  • SIT Rolos - Research platform for materials from Schaffhausen Institute of Technology (Switzerland).

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 - Databases of Russian Academy of Sciences.
  • Carolina Materials Database - an ML-DFT database of the University of South Carolina.
  • 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).
  • MaterialsMine - An open-source repository for nanocomposite data (NanoMine) and mechanical metamaterials data (MetaMine).
  • 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.
  • MolSSI - The MolSSI Quantum Chemistry Archive.
  • 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 (cf. NOMAD Oasis).
  • 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.
  • Topological Materials Database - A Complete Catalogue of High-Quality Topological Materials.

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.
  • Open Force Field Toolkit - Specification for encoding molecular mechanics force fields (by Open Force Field Initiative).

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