Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
awesome-materials-informatics
Curated list of known efforts in materials informatics = modern materials science
https://github.com/tilde-lab/awesome-materials-informatics
Last synced: about 14 hours ago
JSON representation
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Software and products
- AiiDA - Automated Infrastructure and Database for Ab-initio design (**Python**). [](https://github.com/aiidateam/aiida-core)
- ASE - Atomic Simulation Environment (**Python**).
- atomate - Materials science workflows based on FireWorks, developed at LBNL (**Python**). [](https://github.com/hackingmaterials/atomate)
- BIOVIA Materials Studio - _Proprietary_ simulation infrastructure.
- cclib - Parse and interpret the results of computational chemistry packages (**Python**). [](https://github.com/cclib/cclib)
- cctbx - Computational Crystallography Toolbox (**C++**). [](https://github.com/cctbx/cctbx_project)
- Crystal Toolkit - A framework for building web apps for materials science powering the new Materials Project website. [](https://github.com/materialsproject/crystaltoolkit)
- Granta MI - _Proprietary_ enterprise infrastructure for the materials data.
- httk - High-throughput toolkit (**Python**). [](https://github.com/rartino/httk)
- ioChem-BD - Solution to manage computational chemistry Big Data (**Java**).
- 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**). 
- MedeA - _Proprietary_ computational **Tcl** environment by Materials Design, Inc.
- NOMAD Oasis - A web-based software to manage and share materials data (**Python/javascript**). [](https://github.com/nomad-coe/nomad)
- OACIS - Job management software for simulation studies using a **Ruby on Rails** webserver. [](https://github.com/crest-cassia/oacis)
- pyiron - Integrated development environment (IDE) for computational materials science (**Python**). [](https://github.com/pyiron/pyiron)
- Pymatgen - A robust, open-source **Python** library for materials analysis. [](https://github.com/materialsproject/pymatgen)
- pymks - Materials Knowledge System (**Python**). [](https://github.com/materialsinnovation/pymks)
- QMForge - **Python** framework and GUI for analyzing results of quantum chemistry codes.
- qmpy - **Python** backend creating and running the Open Quantum Materials Database. [](https://github.com/wolverton-research-group/qmpy)
- SEAMM - Simulation Environment for Atomistic and Molecular Modeling (**Python**). [](https://github.com/molssi-seamm/seamm)
- MDCS - Materials Data Curation System (**Python**). [](https://github.com/usnistgov/MDCS)
- matbench-genmetrics - Generative materials benchmarking metrics, inspired by [guacamol](https://www.benevolent.com/guacamol) and [CDVAE](https://github.com/txie-93/cdvae) (**Python**). [](https://github.com/sparks-baird/matbench-genmetrics)
- MODNet - Select optimal descriptions and build models for predicting materials properties (**Python**). [](https://github.com/ppdebreuck/modnet)
- mp-time-split - Use time-based cross-validation splits from Materials Project for generative modeling benchmarking (**Python**). [](https://github.com/sparks-baird/mp-time-split)
- matminer - A library for data mining in materials science (**Python**). [](https://github.com/hackingmaterials/matminer)
- optimade-python-tools - Tools for [OPTIMADE APIs](https://www.optimade.org) in **Python**. [](https://github.com/Materials-Consortia/optimade-python-tools)
- piro - Software for evaluating pareto-optimal synthesis pathways (**Python**). [](https://github.com/TRI-AMDD/piro)
- Pymatviz - A toolkit for visualizations in materials informatics. [](https://github.com/janosh/pymatviz)
- QMflows - **Python** library for input generation and task handling in computational chemistry. [](https://github.com/SCM-NV/qmflows)
- quacc - **Python** platform for high-throughput, database-driven computational materials science and quantum chemistry [](https://github.com/arosen93/quacc)
- RDKit - A collection of cheminformatics and machine-learning software written in **C++** and **Python**. [](https://github.com/rdkit/rdkit)
- SLAMD - An open source web app for data driven acceleration of cement and concrete development through digital lab twin and AI optimization (**Python/javascript**). [](https://github.com/BAMresearch/WEBSLAMD)
- tilde - **Python** framework for ab initio data repositories. [](https://github.com/tilde-lab/tilde)
- xtal2png - **Python** package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative models. [](https://github.com/sparks-baird/xtal2png)
- pymatflow - Toolbox for (high-throughput) DFT modeling of materials (**Python**). [](https://github.com/deqitang/pymatflow)
- AiiDA - Automated Infrastructure and Database for Ab-initio design (**Python**). [](https://github.com/aiidateam/aiida-core)
- ASR - Atomic Simulation Recipes, based on ASE (**Python**).
- aviary - Predict materials properties using compositions and Wyckoff representations (**Python**). [](https://github.com/CompRhys/aviary)
- CAMD - Agent-based sequential learning software for materials discovery (**Python**). [](https://github.com//tri-amdd/camd)
- CDVAE - **Python** Crystal Diffusion Variational AutoEncoder (CDVAE) generates novel stable materials via inverse design. [](https://github.com/txie-93/cdvae)
- CrabNet - Predict materials properties using only the composition information. (**Python**). 
- Custodian - Simple, robust and flexible just-in-time (JIT) job management framework (**Python**). [](https://github.com/materialsproject/custodian)
- datamol - Molecular Manipulation Made Easy. A light wrapper build on top of RDKit (**Python**). [](https://github.com/datamol-org/datamol)
- ElMD - Quantify the chemical similarity between two compositions using the Element Movers Distance. [](https://github.com/lrcfmd/ElMD/)
- MAST-ML - An open-source Python package designed to broaden and accelerate the use of machine learning in materials science research (**Python**). [](https://github.com/uw-cmg/MAST-ML)
- matador - A library for aggregation and analysis of high-throughput DFT (**Python**). [](https://github.com/ml-evs/matador)
- matbench - Matbench: Benchmarks for materials science property prediction (**Python**). [](https://github.com/materialsproject/matbench)
- atomate - Materials science workflows based on FireWorks, developed at LBNL (**Python**). [](https://github.com/hackingmaterials/atomate)
- AFLOW - High-Throughput ab-initio Computing (**C++**).
- ICMD - A digital materials design platform in the cloud from QuesTek Innovations LLC (_proprietary_).
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Machine-readable materials datasets
- ESP - Electronic Structure Project.
- AFLOW - Flow for Materials Discovery repository (_cf._ **AFLOW** framework).
- ATB - Automated Topology Builder and Repository.
- AtomWork - Adv](https://atomwork-adv.nims.go.jp) - 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).
- 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.
- Pitt Quantum Repository - Molecular properties predicted from quantum mechanics.
- AFLOW - Flow for Materials Discovery repository (_cf._ **AFLOW** framework).
- Carolina Materials Database - an ML-DFT database of the University of South Carolina.
- ESP - Electronic Structure Project.
- MPOD - Material Properties Open Database.
- ATB - Automated Topology Builder and Repository.
- AFLOW - Flow for Materials Discovery repository (_cf._ **AFLOW** framework).
- Materials Genome Engineering Databases of China - National integration platform (_cf._ **MatCloud**).
- Topological Materials Database - A Complete Catalogue of High-Quality Topological Materials.
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Cloud simulation platforms
- Absolidix - On-demand cloud simulations of materials from **MPDS** (PAULING FILE) using **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). [](https://github.com/Exabyte-io)
- Materials Square - Ab initio and CALPHAD simulations cloud from South Korea.
- Matlantis - Accelerated materials discovery platform (_proprietary_, Japan). [](https://github.com/matlantis-pfcc)
- SIT Rolos - Research platform for materials from Schaffhausen Institute of Technology (Switzerland).
- SIT Rolos - Research platform for materials from Schaffhausen Institute of Technology (Switzerland).
- Atomic Tessellator - Computational chemistry cloud and AI lab from New Zealand (_proprietary_).
- Compular - New materials development cloud from Sweden (_proprietary_).
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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).
- 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](https://rd-alliance.org/groups/vocabulary-services-interest-group.html) of the Research Data Alliance.
- Open Force Field Toolkit - Specification for encoding molecular mechanics force fields (by [Open Force Field Initiative](http://openforcefield.org)).
- 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).
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Similar compilations
- atomistic.software - a collection of major atomistic simulation engines with citation info
- European Materials Modelling Council Taxondas
- Information Resources on Inorganic Chemistry - a collection from Baikov Institute of Metallurgy and Materials Science, Russia.
- Experimental chemistry and materials science data
- Materials-Related Databases
- Data‐Driven Materials Science: Status, Challenges, and Perspectives
- Information Resources on Inorganic Chemistry - a collection from Baikov Institute of Metallurgy and Materials Science, Russia.
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Cloud simulation platforms and AI startups
- 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.
- MatCloud - Cloud-based computational infrastructure of the Chinese Materials Genome Project (China).
- Orbital Materials - Advanced materials, made with AI (UK).
- SIT Rolos - Research platform for materials from Schaffhausen Institute of Technology (Switzerland).
- Ångström AI - Accelerating molecular simulation using generative AI (California, USA).
- CuspAI - Combat Climate Change with AI-Designed Materials (Cambridge, UK).
- Entalpic - AI-driven company for discovering new chemical processes and materials (France).
- Radical AI - Accelerating materials R&D (New York, USA).
- Quantistry Lab - Cloud-based simulations of syntheses, designing novel materials, computational chemistry (Germany).
- Azure Quantum Elements - Microsoft's Quantum Computing including generative chemistry and accelerated DFT.
Programming Languages
Categories
Sub Categories
Keywords
materials-science
11
python
8
machine-learning
8
materials-informatics
7
chemistry
4
materials
4
crystallography
2
condensed-matter
2
cheminformatics
2
rdkit
2
quantum-mechanics
2
ontology
2
ab-initio
1
python-3
1
science
1
scientific-workflows
1
computational-materials-science
1
database
1
dft
1
high-throughput
1
hpc
1
quantum-chemistry
1
workflow
1
c-plus-plus
1
generative
1
materials-project
1
time-series-forecasting
1
data-mining
1
matminer
1
openapi
1
optimade
1
optimade-api
1
optimade-python
1
optimade-specification
1
data-visualization
1
matplotlib
1
plotly
1
plots
1
uncertainty
1
uncertainty-calibration
1
automation
1
wren
1
attention
1
attention-mechanism
1
materials-screening
1
neural-networks
1
predict-materials-properties
1
pytorch
1
scikit-learn
1
self-attention
1