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 and products
• Cloud simulation platforms and AI startups
• Machine-readable materials datasets
• Standardization initiatives
• Similar compilations
• License

Software and products

• 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).
• aviary - Predict materials properties using compositions and Wyckoff representations (Python).
• BIOVIA Materials Studio - Proprietary simulation infrastructure.
• CAMD - Agent-based sequential learning software for materials discovery (Python).
• cclib - Parse and interpret the results of computational chemistry packages (Python).
• cctbx - Computational Crystallography Toolbox (C++).
• CDVAE - Python Crystal Diffusion Variational AutoEncoder (CDVAE) generates novel stable materials via inverse design.
• CrabNet - Predict materials properties using only the composition information. (Python).
• Crystal Toolkit - A framework for building web apps for materials science powering the new Materials Project website.
• Custodian - Simple, robust and flexible just-in-time (JIT) job management framework (Python).
• datamol - Molecular Manipulation Made Easy. A light wrapper built on top of RDKit (Python).
• ElMD - Quantify the chemical similarity between two compositions using the Element Movers Distance.
• FireWorks - Workflow engine developed at LBNL (Python).
• Granta MI - Proprietary enterprise infrastructure for the materials data.
• Grobid superconductors - Open source Grobid module for extracting superconductor material and related properties
• httk - High-throughput toolkit (Python).
• 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).
• matador - A library for aggregation and analysis of high-throughput DFT (Python).
• matbench - Matbench: Benchmarks for materials science property prediction (Python).
• matbench-genmetrics - Generative materials benchmarking metrics, inspired by guacamol and CDVAE (Python).
• matminer - A library for data mining in materials science (Python).
• MatSciBERT - A Materials Domain Language Model for Text Mining and Information Extraction (Python).
• mat_discover - Find high-performance candidates in chemical spaces, composition-only (Python).
• MDCS - Materials Data Curation System (Python).
• MedeA - Proprietary computational Tcl environment by Materials Design, Inc.
• MODNet - Select optimal descriptions and build models for predicting materials properties (Python).
• mp-time-split - Use time-based cross-validation splits from Materials Project for generative modeling benchmarking (Python).
• NOMAD Oasis - A web-based software to manage and share materials data (Python/javascript).
• OACIS - Job management software for simulation studies using a Ruby on Rails webserver.
• optimade-python-tools - Tools for OPTIMADE APIs in Python.
• piro - Software for evaluating pareto-optimal synthesis pathways (Python).
• pyiron - Integrated development environment (IDE) for computational materials science (Python).
• pymatflow - Toolbox for (high-throughput) DFT modeling of materials (Python).
• Pymatgen - A robust, open-source Python library for materials analysis.
• Pymatviz - A toolkit for visualizations in materials informatics.
• pymks - Materials Knowledge System (Python).
• QMForge - Python framework and GUI for analyzing results of quantum chemistry codes.
• QMflows - Python library for input generation and task handling in computational chemistry.
• qmpy - Python backend creating and running the Open Quantum Materials Database.
• quacc - Python platform for high-throughput, database-driven computational materials science and quantum chemistry
• RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python.
• SEAMM - Simulation Environment for Atomistic and Molecular Modeling (Python).
• SuperCon2 - A user interface for curating Superconductors materials and properties extracted by grobid-superconductors
• SLAMD - An open source web app for data driven acceleration of cement and concrete development through digital lab twin and AI optimization (Python/javascript).
• tilde - Python framework for ab initio data repositories.
• XenonPy - A Python library that implements a comprehensive set of machine learning tools for materials informatics.
• xtal2png - Python package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative models.

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).
• Dunia Innovations - A Berlin-based materials discovery startup (Germany).
• 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).
• 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).
• Orbital Materials - Advanced materials, made with AI (UK).
• Periodic Labs - A new materials AI startup from OpenAI and Google DeepMind (USA and 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.
• SuperMat - A dataset of superconductors materials
• 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).

Similar compilations

• atomistic.software - a collection of major atomistic simulation engines with citation info
• Best of Atomistic Machine Learning - curated list with 510+ atomistic projects
• Data‐Driven Materials Science: Status, Challenges, and Perspectives
• Experimental chemistry and materials science data
• European Materials Modelling Council Taxondas
• Information Resources on Inorganic Chemistry - a collection from Baikov Institute of Metallurgy and Materials Science, Russia.
• Materials-Related Databases

License