Transition Metal Forcefield Phase 1

Driver	@Jennifer A Clark
Approver	@Lily Wang
Contributors
Other stakeholders	Genetech, Chodera Lab
Objective	Provide Chodera lab and Genetech group with QM data necessary for training a machine learned forcefield.
Time frame	12/01/2024 - 12/01/2025
Key outcomes	A dataset that covers: Relevant levels of theory Support for metal centers of interest Coverage of ligand chemical space QM output with properties of interest
Key metrics	Forcefield goals RMSE of relative conformational energies of DFT complexes RMSD of energy minimized complexes at different spin states Dataset Goals: Provide opt and off-optimum geometries for primary targets with different spin states, sufficient to achieve forcefield goals.
Status	In progress
GitHub repo
Slack channel	https://openforcefieldgroup.slack.com/archives/C085GQ8BCNB
Designated meeting	TM FF Meeting
Released datasets
Publication

Problem Statement and Objective

Must have:

Must have:

Nice to have:

Dataset with model chemistry overlapping with SPICE (i.e., ωB97M-D3BJ/def2-TZVPPD) and OpenFF (i.e., B3LYP-D3BJ/DZVP) standards.
Dataset covering chemical space of secondary interest (in order of importance):
- 2. Bi- and Tri- metal centers
- 3. Charged molecules {+3, +2, +1, 0, −1, −2, −3}e
- 4. Metal centers of secondary interest: Rh, Ir, Pt, Ni, Cr, Ag
  Better: Make it element agnostic
- 5. Transition states
QM output with properties such as: atomic spin density, orbital energies, electronic structure of complexes

Not in scope: