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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:

Key metrics

Forcefield goals

Dataset Goals:

Provide opt and off-optimum geometries for primary targets with different spin states, sufficient to achieve forcefield goals.

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

...

Organometallic complexes with multiple metal centers

Must have:	Dataset at agreed upon model chemistry (suggest BP86 / def2-TZVP for primary and B3LYP-d3bj)Support for metal covering: Coverage of charged Metal centers of primary interest: Pd, Fe, Zn, Mg, Cu, Li Single metal centers Ligand chemical space with organic compound elements: C, H, P, S, O, N, F, Cl, Br Coverage of ligand chemical space Charged molecules {+1, 0, −1}e QM output with properties such as: energies, forces, partial charges, multipole moments, spin states High-spin Fe complexes (e.g. up to 5/2) Optimized and off-optimum structures
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 Dataset covering chemical space of secondary interest : Rh, Ir, Pt, Ni, Cr, Ag Better: Make it element agnosticCoverage of charged (in order of importance): 2. Bi- and Tri- metal centers 3. 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 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:

⚙️ Project Approaches

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