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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 energiesof interest

Key metrics

Status

Status

colour	Yellow
title	In progress

GitHub repo

Slack channel

https://openforcefieldgroup.slack.com/archives/C085GQ8BCNB

Designated meeting

TM FF Meeting

Released datasets

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: 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
(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 energiesmultipole 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
(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:

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