Organometallics 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 new OpenFF dataset type including properties such as: electronic and dispersion energies, forces, atomic spin density, partial charges, dipole moment, orbital energies, electronic structure of complexes (NBO? coefficients require too much storage), HOMO and LUMO energies
Key metrics	?
Status	IN PROGRESS
GitHub repo
Slack channel	https://openforcefieldgroup.slack.com/archives/C085GQ8BCNB
Designated meeting	TM FF Meeting
Released force field
Publication

\uD83E\uDD14 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:
Coverage of ligand chemical space
(Check that these are all required) QM output with new OpenFF dataset type including properties such as: electronic and dispersion energies, forces, atomic spin density, partial charges, dipole moment, orbital energies, electronic structure of complexes (NBO? coefficients require too much storage), HOMO and LUMO energies

Nice to have:

Dataset with model chemistry overlapping with SPICE () and OpenFF () standards.
Support for metal centers of secondary interest:
(Only include nice to haves, not listed above) QM output with new OpenFF dataset type including properties such as: electronic and dispersion energies, forces, atomic spin density, partial charges, dipole moment, orbital energies, electronic structure of complexes (NBO? coefficients require too much storage), HOMO and LUMO energies

Not in scope: