2024-06-18 BW/LW Check-in

General updates and discussion on projects

• Torsion splitting in 2.2

  • TD dataset on QCA-Dataset-Submission

  • Working on optimization dataset now

  • Will split into training and testing datasets and put on QCADS

• Fragment dataset curation code

  • Split out into own repo, making it proper full package is lower priority though

  • Still do a demo of API?

    • FF fitting meeting next week

• Infrastructure work

  • Going well, QCSubmit work

  • Want to move towards BW owning qcsubmit

  • 2024-06-17 Westbrook/Wagner Check-in meeting notes

• AMI has been working on Ab Initio targets and we wanted to run a sense check by using smee to fit to the same data and benchmark performance

  • Need to convert FB to smee

  • LW will send targets to BW

• We should probably have a benchmark measuring torsion quality

• Next week’s check in time? LW is in Eastern time

  • 6 pm Eastern

• Dataset similarity tool

  • Related to torsion quality tool + NAGL evaluation tool

  • Force field quality tool