# 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
- 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 build 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.
- 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).
- 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.
- xtal2png - Python package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative models.

## Cloud simulation platforms

- 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).
- LMDS - The Liverpool materials discovery server hosts computational tools to help experimental chemists search for new materials.
- Mat3ra - Materials Modeling 2.0 (proprietary cloud engine from Silicon Valley).
- MatCloud - Cloud-based computational infrastructure of the Chinese Materials Genome Project (proprietary, China).
- Materials Square - Ab initio and CALPHAD simulations cloud (proprietary, South Korea).
- Matlantis - Accelerated materials discovery platform (proprietary, Japan).
- Quantistry Lab - Cloud-based simulations of syntheses, designing novel materials, computational chemistry (proprietary, Germany).
- SIT Rolos - Research platform for materials from Schaffhausen Institute of Technology (proprietary, 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).

## Similar compilations

- atomistic.software - a collection of major atomistic simulation engines with citation info
- 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