materials-screening

There are 0 repository under materials-screening topic.

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 238
SUNCAT-Center / catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
chemical-engineering chemical-kinetics catalyst materials-science materials-informatics python catmap materials-screening materials-design
Language:Python 87
anthony-wang / CrabNet
Predict materials properties using only the composition information!
predict-materials-properties neural-networks materials-informatics machine-learning pytorch materials-science materials-screening scikit-learn attention-mechanism attention self-attention transformer
Language:Python 82
WMD-group / SMACT
Python package to aid materials design and informatics
computational-chemistry machine-learning materials-design materials-informatics materials-science materials-screening python
Language:Python 76
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
sparks-baird / CrabNet
Predict materials properties using only the composition information!
materials-informatics materials-science predict-materials-properties self-attention attention-mechanism attention-is-all-you-need python pytorch machine-learning materials-screening materials-discovery materials-genome
Language:HTML 11
cseeg / DiSCoVeR-SuperCon-NOMAD-SMACT
Composition-based predictions for chemically novel, high-temperature superconductors.
machine-learning materials-informatics materials-science materials-screening python superconductivity superconductivity-dataset superconductor
Language:Jupyter Notebook 9
WMD-group / SMACT_workflows
Computational experiments using SMACT for materials design
machine-learning materials-design materials-informatics materials-science materials-screening
Language:Jupyter Notebook 9
krkaufma / HEA-ML
Python project for predicting if alloy compositions will solidify as single-phase solid solutions.
hea materials-science materials-informatics materials-screening
Language:Python 3