materials-discoveries

Here are 8 public repositories matching this topic...

tilde-lab / awesome-materials-informatics

Curated list of known efforts in materials informatics, i.e. in modern materials science

data-science awesome materials chemistry crystallography awesome-list crystal-structure materials-science ab-initio materials-informatics materials-platform phase-diagram phase-diagrams atomistic-simulations materials-discoveries materials-design materials-genome materials-data computational-materials computational-materials-engineering

Updated Sep 18, 2024

lukasturcani / stk

Sponsor

Star

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

chemistry cheminformatics molecular-structures computational-chemistry reactions materials-science molecular-evolution computational-science molecular-modeling materials-screening materials-discoveries materials-design

Updated Nov 20, 2024
Python

sparks-baird / mat_discover

Star

A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

python machine-learning pytorch materials-science materials-informatics numba bayesian-optimization wasserstein earth-movers-distance materials-screening materials-discoveries adaptive-design wasserstein-metric earth-mover-distance wasserstein-distance crabnet predict-materials-properties materials-discovery materials-project matdiscover

Updated Aug 20, 2024
Python

ncfrey / pumml

Star

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.

machine-learning chemistry physics density-functional-theory materials-science materials-informatics materials-discoveries materials-design positive-unlabeled-learning