auto-qchem
DFT automator
Automated workflow for generating and storing DFT calculations for organic molecules using Python and machine learning.
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
88 stars
5 watching
17 forks
Language: Python
last commit: almost 2 years agoLinked from 1 awesome list
automationcheminformaticsdft-calculationsfeaturemachine-learning
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