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Jennifer A Clark

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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 forcefieldOpenFF forcefield and benchmark dataset users

Objective

Establish pipeline for copying datasets from MolSSI resources to Zenodo and apply pipeline to datasets used to train forcefields and benchmarking datasets.

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

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Publish datasets used in forcefield fitting and benchmarking on Zenodo in a future proof format

Key metrics

  • Produce Zenodo publication for 3 sage forcefields and at least 1 benchmarking dataset.

Status

Status
colourYellow
titleIn progress

GitHub repo

Slack channel

https://openforcefieldgroup.slack.com/archives/C085GQ8BCNBCJQ4DCWN8

Designated meeting

TM FF MeetingQCSubmit discussion

Released datasets

Publication

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\uD83E\uDD14 Problem Statement and Objective

🎯 Scope

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 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:

  • Produce continuity standard operating procedure for transferring a dataset from a QCA-Dataset-Submission reference to MolSSI files to the publication of a dataset on Zenodo in a future proof format.

  • Publish datasets for previous OpenFF forcefields using continuity SOP

  • Publish benchmarking datasets using continuity SOP

Nice to have:

  • Automated pipeline for continuity SOP

Not in scope:

  • Dataset sourced and maintained by teams other than OpenFF

⚙️ Project Approaches

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