Computational Materials Science (CMS) Collection

This repository is a curated collection of resources for computational materials science (CMS).

Given the rapidly evolving nature of this field, the proposed categories are designed to be as simple as possible, while being as comprehensive as necessary.

Table of Contents

• Curated Lists
• Databases & Datasets
• Computing & Workflows
• Machine Learning
• Tools & Toolkits
• OCW
• Glossary
• License

Curated Lists

Item (URL)	Description	Tags
awesome-materials-informatics	A curated list of known efforts in materials informatics.	List
awesome-matchem-datasets	A curated list of datasets in materials science for AI/ML.	List, Data
data-resources-for-materials-science	A curated list of databases, datasets, and books/handbooks of materials properties for ML applications.	List, Data
atomistic.software	atomistic.software tracks the citation trends of all major atomistic simulation engines.	List, Code/Sim, App
Wannier Software Ecosystem Registry	Registry of software codes in the Wannier software ecosystem.	List, Code/Sim, App
Electronic Structure Library	A collection of community-maintained libraries and packages for electronic structure simulations.	List, Code/Sim
Existing Workflow systems	A curated list of computational workflow systems, engines, and tools for bioinformatics, data analysis, HPC, and scientific computing.	List, Code/WF
WorkflowHub	Registry for sharing and publishing scientific computational workflows.	List, App
Workflows Community Systems	Community directory and registry of computational workflow systems and execution engines.	List, App

Databases & Datasets

Item (URL)	Description	Tags
Materials structures & properties	Experimental, computational, and hybrid databases for crystal structures, chemical spectra, and physical properties.	List, Data/Exp, Data/Comp, App
Potentials, basis sets & parameters	Pseudopotentials, basis sets, exchange-correlation functionals, and interatomic potentials for atomistic simulations.	List, Data/Comp, Code/Lib, App
Data infrastructure & ontologies	Multidisciplinary data registries, repositories, domain ontologies, and metadata standards.	List, Data, App

Computing & Workflows

Item (URL)	Description	Tags
Multiscale & Multiphysics	Software packages, tools, and platforms for multiscale and multiphysics materials modeling and simulation.	List, Code/Sim, Code/WF, Code/Lib, Code/ML, App
Integrated workflows	Integrated workflows and management tools for materials science research.	List, Code/WF, Code/Sim, Code/ML, App

Machine Learning

Item (URL)	Description	Tags
Predictive models	Machine learning interatomic potentials (MLIPs) and predictive models for material property prediction.	List, Code/ML, Code/Lib
Generative models	Machine learning models for generating crystal structures, molecular structures, spectra, etc.	List, Code/ML, Code/Lib, Code/WF
Uncertainty quantification	Uncertainty quantification, active learning, and optimization tools for materials science.	List, Code/ML, Code/Lib, Code/WF
Benchmarks	Benchmarks for machine learning models and applications in materials science.	List, Data, Code/ML, App
Machine learning toolkits	General-purpose machine learning toolkits for materials science.	List, Code/ML, Code/Lib, Code/WF, App

Tools & Toolkits

Item (URL)	Description	Tags
Crystal structures	Generation, transformation, analysis, and visualization tools for crystal structures and periodic systems.	List, Code/Lib, App
Molecular structures	Modeling, packing, coarse-graining, and 3D visualization tools for molecular systems and trajectories.	List, Code/Lib, App
Simulation & analysis toolkits	Atomistic simulation toolkits, post-processing utilities, electronic structure analysis, and property calculation libraries.	List, Code/Lib, Code/Sim, App

OCW

Item (URL)	Description	Tags
Educational resources	Academic courses, interactive simulation applets, computational notebooks, and research software workshops for materials science.	List, Edu, App, Code/ML, Code/Sim, Code/Lib

Glossary

Tag	Description
List	Curated compilations
Data	Data & metadata
Data/Exp	Experimental data
Data/Comp	Computational data
Code/Lib	Pre-/Post-processing
Code/Sim	Simulation engines
Code/WF	Workflow tools
Code/ML	AI/ML derived
App	Apps & web services
Edu	Educational/learning

Go to Table of Contents

License

While the curated collection and overall contents of this page are dedicated to the public domain (CC0), the copyright and specific usage instructions for individual items remain with their respective creators. Users must refer to the original source page for licensing terms and requirements for attribution or reuse.