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More sophisticated coordinate generation #7

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marcelmbn opened this issue Aug 20, 2024 · 1 comment · Fixed by #53
Closed

More sophisticated coordinate generation #7

marcelmbn opened this issue Aug 20, 2024 · 1 comment · Fixed by #53
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@jonathan-schoeps
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algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
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v1.0.0

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@marcelmbn
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Linked to entry in #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
  • ...
@marcelmbn marcelmbn added the enhancement New feature or request label Aug 20, 2024
@marcelmbn marcelmbn added this to the v1.0.0 milestone Aug 20, 2024
@marcelmbn marcelmbn added the algorithm Related to the back-end algorithm for generating the mindless molecules. label Aug 27, 2024
@marcelmbn marcelmbn mentioned this issue Aug 27, 2024
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marcelmbn commented Sep 25, 2024 •
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@jonathan-schoeps Please update the issue with the latest status. Related to issue #24.

This issue is particularly about the algorithm for an initial coordinate generation before the usual GFNn-xTB optimization is conducted.

@jonathan-schoeps jonathan-schoeps mentioned this issue Oct 7, 2024
Merged
@jonathan-schoeps jonathan-schoeps linked a pull request Oct 7, 2024 that will close this issue
A new function to contract the coordinates after the random generation to ensure that the atoms are not to far apart. #53
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algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
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v1.0.0
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@marcelmbn @jonathan-schoeps