awesome-materials-informatics

High-Throughput ab-initio Computing ( )

Automated Infrastructure and Database for Ab-initio design ( )

Atomic Simulation Environment ( )

Atomic Simulation Recipes, based on ASE ( )

Materials science workflows based on FireWorks, developed at LBNL ( )

aviary

Predict materials properties using compositions and Wyckoff representations ( )

simulation infrastructure

CAMD

Agent-based sequential learning software for materials discovery ( )

Parse and interpret the results of computational chemistry packages ( )

Computational Crystallography Toolbox ( )

CDVAE

Crystal Diffusion Variational AutoEncoder (CDVAE) generates novel stable materials via inverse design

CrabNet

Predict materials properties using only the composition information. ( )

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 ( )

datamol

Molecular Manipulation Made Easy. A light wrapper build on top of RDKit ( )

ElMD

Quantify the chemical similarity between two compositions using the Element Movers Distance

Workflow engine developed at LBNL ( )

enterprise infrastructure for the materials data

High-throughput toolkit ( )

A digital materials design platform in the cloud from QuesTek Innovations LLC ( )

Solution to manage computational chemistry Big Data ( )

MAST-ML

An open-source Python package designed to broaden and accelerate the use of machine learning in materials science research ( )

matador

A library for aggregation and analysis of high-throughput DFT ( )

matbench

Matbench: Benchmarks for materials science property prediction ( )

matbench-genmetrics

Generative materials benchmarking metrics, inspired by and ( )

matminer

A library for data mining in materials science ( )

A Materials Domain Language Model for Text Mining and Information Extraction ( )

Find high-performance candidates in chemical spaces, composition-only ( )

MDCS

Materials Data Curation System ( )

computational environment by Materials Design, Inc

MODNet

Select optimal descriptions and build models for predicting materials properties ( )

mp-time-split

Use time-based cross-validation splits from Materials Project for generative modeling benchmarking ( )

A web-based software to manage and share materials data ( )

Job management software for simulation studies using a webserver

optimade-python-tools

Tools for in

piro

Software for evaluating pareto-optimal synthesis pathways ( )

Integrated development environment (IDE) for computational materials science ( )

pymatflow

Toolbox for (high-throughput) DFT modeling of materials ( )

A robust, open-source library for materials analysis

Pymatviz

A toolkit for visualizations in materials informatics

Materials Knowledge System ( )

framework and GUI for analyzing results of quantum chemistry codes

QMflows

library for input generation and task handling in computational chemistry

backend creating and running the Open Quantum Materials Database

quacc

platform for high-throughput, database-driven computational materials science and quantum chemistry

RDKit

A collection of cheminformatics and machine-learning software written in and

Simulation Environment for Atomistic and Molecular Modeling ( )

SLAMD

An open source web app for data driven acceleration of cement and concrete development through digital lab twin and AI optimization ( )

tilde

framework for ab initio data repositories

xtal2png

package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative models

An early preview of the on-demand cloud simulations of materials from (PAULING FILE) with framework

Web platform & GUI for AiiDA in the Cloud ( framework)

Accelerating molecular simulation using generative AI (California, USA)

Computational chemistry cloud and AI lab from New Zealand

Microsoft's Quantum Computing including generative chemistry and accelerated DFT

New materials development cloud from Sweden

Combat Climate Change with AI-Designed Materials (Cambridge, UK)

AI-driven company for discovering new chemical processes and materials (France)

The Liverpool materials discovery server hosts computational tools to help experimental chemists search for new materials

Materials Modeling 2.0 (cloud engine from Silicon Valley)

Cloud-based computational infrastructure of the Chinese Materials Genome Project (China)

Ab initio and CALPHAD simulations cloud (South Korea)

Accelerated materials discovery platform (Japan)

Advanced materials, made with AI (UK)

Accelerating materials R&D (New York, USA)

Cloud-based simulations of syntheses, designing novel materials, computational chemistry (Germany)

Research platform for materials from Schaffhausen Institute of Technology (Switzerland)

Flow for Materials Discovery repository ( framework)

Automated Topology Builder and Repository

and - Data platform of NIMS, Japan (based on the PAULING FILE experimental database)

Databases of Russian Academy of Sciences

an ML-DFT database of the University of South Carolina

Molecular dynamics simulations of collision cascades, by the International Atomic Energy Agency

Web-platform for sharing data and software for computational catalysis research

Computational Chemistry Comparison and Benchmark Database

Cambridge Crystallographic Data Centre (partly )

AI-Powered Materials Data Platform (partly )

Computational Materials Repository ( framework)

Crystallography Open Database (including theoretical database)

Electronic Structure Project

A comprehensive collection of experimental and computational materials data for crystalline organic-inorganic compounds

Inorganic Crystal Structure Database (partly )

Joint Automated Repository for Various Integrated Simulations (NIST)

Repository for data created in atomistic simulations, features also the polymer genome

A Platform for Open Materials Science ( framework)

National integration platform ( )

An open-source repository for nanocomposite data (NanoMine) and mechanical metamaterials data (MetaMine)

Computed information on known and predicted materials ( framework)

Materials Data Facility, a set of data services built specifically to support materials science researchers

The MolSSI Quantum Chemistry Archive

Materials Platform for Data Science (based on the PAULING FILE experimental database, partly )

Material Properties Open Database

Test Set for Materials Science and Engineering

Place for computational nanotechnology research, education, and collaboration

Novel Materials Discovery, Repository, and Laboratory ( )

Computational database of thermochemical and electronic properties of materials for renewable energy applications

Electronic structure database for 3-dimensional organic crystals (Nordita)

Materials-genome-type repository from ab-inito calculations ( framework)

Repository of interatomic potential implementations and computational protocols for testing them

Open Quantum Materials Database ( framework)

Computational phonon band structures, density of states and thermal properties

Molecular properties predicted from quantum mechanics

Raman Open Database

A Complete Catalogue of High-Quality Topological Materials

Movement for open data, open source and open standards in chemistry and materials science (by Murray-Rust)

Crystallographic Information File, a standard for crystallographic information (by IUCr, International Union of Crystallography)

Chemical Markup Language: molecules, compounds, reactions, spectra, crystals (by Murray-Rust)

Collaborative infrastructure for the development and distribution of state-of-the-art data-driven interatomic potentials (DDIPs)

EMMO

European Materials Modelling Ontology

Electronic Structure Common Data Format

ESSE

Exabyte Source of Schemas and Examples designed for digital materials science

Graphical Expression of Materials Data (by Citrine), supersedes

Electronic data standards for chemical and spectroscopy information (by IUPAC)

API standard for connecting molecular simulation codes with interatomic models

Schema for storing results of ab initio and force-field atomistic simulations (by NOMAD Laboratory)

Open Databases Integration for Materials Design, a REST API standard for exchanging materials information

Physical Information File schema (by Citrine), superseded by

Task group within the of the Research Data Alliance

Specification for encoding molecular mechanics force fields (by )

a collection of major atomistic simulation engines with citation info

a collection from Baikov Institute of Metallurgy and Materials Science, Russia