5 results found Sort:
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Created
2018-03-18
5,306 commits to master branch, last one 24 days ago
Python package to aid materials design and informatics
Created
2013-11-04
1,393 commits to master branch, last one 20 hours ago
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Created
2013-09-12
656 commits to master branch, last one 4 months ago
Predict materials properties using only the composition information!
Created
2020-02-05
49 commits to master branch, last one about a year ago
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
numba
python
crabnet
pytorch
matdiscover
wasserstein
adaptive-design
machine-learning
materials-project
materials-science
wasserstein-metric
materials-discovery
materials-screening
earth-mover-distance
wasserstein-distance
bayesian-optimization
earth-movers-distance
materials-discoveries
materials-informatics
predict-materials-properties
Created
2021-08-05
1,538 commits to main branch, last one 2 months ago