materials-discoveries

There are 0 repository under materials-discoveries topic.

tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure phase-diagrams phase-diagram materials-design materials-data computational-materials materials-genome data-science chemistry atomistic-simulations computational-materials-engineering
350
stk
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.
chemistry cheminformatics reactions computational-science computational-chemistry materials-science materials-design materials-discoveries materials-screening molecular-structures molecular-modeling molecular-evolution
Language:Python 242
sparks-baird / mat_discover
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
materials-discovery machine-learning materials-science materials-screening materials-informatics pytorch numba predict-materials-properties crabnet wasserstein-distance wasserstein-metric wasserstein earth-movers-distance earth-mover-distance materials-discoveries materials-project adaptive-design bayesian-optimization matdiscover python
Language:Python 35
pumml
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.
machine-learning positive-unlabeled-learning density-functional-theory materials-science materials-informatics materials-design materials-discoveries physics chemistry
Language:Python 34
sparks-baird / nomad-examples
Examples of using the Novel Materials Discovery (NOMAD) database, especially downloading all chemical formulas.
materials-informatics materials-discoveries materials-discovery materials-databases materials-data materials-datasets database cheminformatics
Language:Python 8
buptxz / kmFCV
K-fold-m-step forward cross-validation is a new approach of evaluating extrapolation performance in materials property prediction.
machine-learning cross-validation materials-discoveries
Language:Python 6
tilde-lab / optimade-client
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
materials materials-science materials-informatics materials-design materials-genome materials-platform materials-discoveries materials-discovery chemoinformatics optimade optimade-api optimade-specification
Language:TypeScript 5
braydenbekker / EAM-MBTR
MBTR embedded atom model predictions
materials-discoveries
0