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	?
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:	Dataset at agreed upon model chemistry (suggest BP86 / def2-TZVP for primary and B3LYP-d3bj) Support for metal centers of primary interest: Pd, Fe, Zn, Mg, Cu, Li with organic compound elements: C, H, P, S, O, N, F, Cl, Br Coverage of ligand chemical space Coverage of charged molecules {+1, 0, −1}e QM output with properties such as: energies, forces, partial charges, multipole moments

Must have:

Dataset at agreed upon model chemistry (suggest BP86 / def2-TZVP for primary and B3LYP-d3bj)
Support for metal centers of primary interest: Pd, Fe, Zn, Mg, Cu, Li
with organic compound elements: C, H, P, S, O, N, F, Cl, Br
Coverage of ligand chemical space
Coverage of charged molecules {+1, 0, −1}e
QM output with properties such as: energies, forces, partial charges, multipole moments

Nice to have:

Dataset with model chemistry overlapping with SPICE (i.e., ωB97M-D3BJ/def2-TZVPPD) and OpenFF (i.e., B3LYP-D3BJ/DZVP) standards.
Support for metal centers of secondary interest: Rh, Ir, Pt, Ni, Cr, Ag
Better: Make it element agnostic
Coverage of charged molecules {+3, +2, +1, 0, −1, −2, −3}e etc.
Desiderata: High-spin Fe complexes (e.g. up to 5/2)
Desiderd: higher charge states
QM output with properties such as: atomic spin density, orbital energies, electronic structure of complexes

Not in scope: