Skip to content

Issues: MobleyLab/benchmarkff

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

7 Open 2 Closed
7 Open 2 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Molecules of N-N, azetidine, and octahydrotetracene-like compounds
#19 opened Aug 9, 2022 by howlfwq
Generalize some variables for plotting/analysis good first issue Good for newcomers
#16 opened Sep 27, 2020 by vtlim
1 of 2 tasks
Plot FF relative energy vs. QM relative energy exploratory May be interesting for future investigation
#11 opened May 8, 2020 by vtlim
Use TFD metric for conformer matching enhancement New feature or request
#10 opened May 8, 2020 by vtlim
Explore possibility of shallow potential energy surfaces for high TFD (low ddE) molecules exploratory May be interesting for future investigation
#8 opened May 3, 2020 by vtlim
KDE smoothing of RMSD/TFD help wanted Extra attention is needed
#6 opened Feb 7, 2020 by vtlim
3
handling outlier molecules in match_minima.py enhancement New feature or request
#5 opened Feb 7, 2020 by vtlim
2
ProTip! Updated in the last three days: updated:>2024-11-15.