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Driver | Jennifer A Clark |
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Approver | Lily Wang |
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Contributors | |
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Other stakeholders | Genetech, Chodera Lab |
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Objective | Provide Chodera lab and Genetech group with QM data necessary for training a machine learned forcefield. |
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Time frame | 12/01/2024 - 12/01/2025 |
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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
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Key metrics | |
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Status | IN PROGRESS |
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GitHub repo | |
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Slack channel | https://openforcefieldgroup.slack.com/archives/C085GQ8BCNB |
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Designated meeting | TM FF Meeting |
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Released datasets | |
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Publication | |
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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
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Nice to have: | Dataset with model chemistry overlapping with SPICE () and OpenFF () 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
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Not in scope: | |