This is a template for OpenFF science and research project plans. Each plan must contain the table below with information about the project driver, approver, key goals, and key metrics. It is recommended to follow the format of the rest of the template as well where possible, and to review the project plan on a periodic basis to track progress.

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

GitHub repo

A link to a GitHub repo containing work on the project

Slack channel

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

Designated meeting

TM FF Meeting

Released datasets

The first released force field this work appears in, or N/A if the project is ended due to poor results.

Publication

The publication on the project, if any.

(blue star) Problem Statement and Objective

(blue star) Scope

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 energies

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:

  • Organometallic complexes with multiple metal centers

(blue star) Project Approaches

Use the "Science Project Phase Plan" template to create child pages under this one to document each phase of the project. They will be automatically listed below.

(blue star) References

List all relevant resources for this project (Github repos, other Confluence pages, literature).