Automated conformer search and ensemble generation with CREST - Githubissues

grimme-lab / MindlessGen

Mindless molecule generator in a Python package.

Apache License 2.0

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Automated conformer search and ensemble generation with CREST #18

Open marcelmbn opened 3 weeks ago

marcelmbn commented 3 weeks ago

--- IMHO low priority ---

use crest in a further post-processing step
could be either within this code or in an external script/workflow