openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

MIT License

10 stars 2 forks source link

Drafting possible uses for the Dashboard #1

Open jaimergp opened 4 years ago

jaimergp commented 4 years ago

Description

I am using the datasets provided by Victoria Lim, which, if I got this right, compare several forcefields against the QCArchive TRIM3 reference dataset.

Todos

[X] Basic layout using Bootstrap
[ ] Plots
- [X] RMSD distribution
- [X] TFD distribution
- [ ] ddE scatters
- [ ] ... more?
[ ] Statistics and reports
- [ ] Some table
[ ] Deploy demo to Heroku

Status

[ ] Ready to go

codecov-io commented 4 years ago

Codecov Report

Merging #1 into master will decrease coverage by 23.35%. The diff coverage is 35.44%.