SMACT
SMACT: Semiconducting Materials by Analogy and Chemical Theory - Published in JOSS (2019)
CarrierCapture.jl
CarrierCapture.jl: Anharmonic Carrier Capture - Published in JOSS (2020)
ShakeNBreak
ShakeNBreak: Navigating the defect configurational landscape - Published in JOSS (2022)
optimade
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
https://github.com/lukasturcani/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
elementembeddings
Python package to interact with high-dimensional representations of the chemical elements
https://github.com/microsoft/mattergen
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.
https://github.com/exabyte-io/materials-designer
A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com and can be deployed in standalone mode.
https://github.com/exabyte-io/wode.js
Workflow Definitions for Digital Materials/Chemistry R&D
https://github.com/ncfrey/pumml
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
https://github.com/materialsvirtuallab/matpes
A foundational potential energy dataset for materials
https://github.com/exabyte-io/esse
JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information
https://github.com/exabyte-io/made
Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.
https://github.com/exabyte-io/api-examples
Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models
sqs_substitution_tool
Python tool for random atomic substitution and SQS generation in MOF-like frameworks