#Materials-informatics
Showing 12 of 12 repositories tagged #materials-informatics, ranked by stars
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Deep learning for molecules and materials book
Graph deep learning library for materials
Curated list of known efforts in materials informatics, i.e. in modern materials science
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Things that you should (and should not) do in your Materials Informatics research.
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
A Highly Opinionated List of Open Source Materials Informatics Resources
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive design algorithm, as well as extensions to liquid- and solid-based color matching demos.
nim Composition Space Optimization is a high-performance tool leveraging metaprogramming to implement several methods for selecting components (data dimensions) in compositional datasets, as to optimize the data availability and density for applications such as machine learning.