2025-07-02 JAC/LW Check-In

Dataset Archival

MLPepper isn’t behaving with QCSubmit (specs aren’t transfering) QDS PR 2nd highest priority (please)

• LW: Maybe just switch to QCA the way you did sage

Industry benchmark is ready to go for review, this is QDS 2nd highest priority (please)

Zenodo Entries

On the openforcefield data page, should I have different sections for flagship datasets vs others? Or just put them in a list and that can be decides later when we have a longer list?

• LW: Let’s have separate lists, with main header “Datasets on Zenodo as dataset views“, subheadings: “Flagship Forcefield Datasets“ and “Benchmarking and Other Datasets“

Genentech Project

PR for TM Benchmark is ready 1st Priority (please)

Update on benchmarking dataset… need more tickets

Zenhub

Keep where it is:

Added Tickets: For new epic TM-Benchmark Paper?

• TM-FF: Compare geometries for HF vs SOS-MP2, what to do with discrepancies?

• TM-FF: Run opt SOS-MP2 from significantly different HF geometries and determine which is lower as “ground truth”?

• TM-FF: Run geometry optimization from “ground truth” with low max step for all DFT methods

• Compare geometry between SOS-MP2 and DFT opts

• For DFT with best geometry: Run geometry optimization from “ground truth” unrestricted to ensure the geometry is consistent

• Run SP for all DFT at HF geometry and best low cost dft (icebox)

• Run SP for SOS-MP2 at HF geometry and “best DFT geometry”

• Run SP for CASSCF at SOS-MP2 and HF geometry and “best DFT geometry”

• Compare energies of relative spin states for all SP

• Write methods for paper

• Write introduction for paper

• Write results for paper

• Identify a journal (JPC-A?)

• Write conclusions for Paper

• Make visual abstract for paper (if JPC or JCP, or another journal that requires)

Proposed Tickets:

Move to In Progress:

Close Tickets: