More sophisticated coordinate generation - Githubissues

grimme-lab / MindlessGen

Mindless molecule generator in a Python package.

Apache License 2.0

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More sophisticated coordinate generation #7

Open marcelmbn opened 1 month ago

marcelmbn commented 1 month ago

Linked to entry in https://github.com/grimme-lab/MindlessGen/issues/1:

Develop ideas on how to come up with better initial structures

distance-based algorithm to enforce a "molecule-like" structure
increased dftd4 contribution and high electronic temperature
...