👀 Overview
Summary | Create a QM dataset from an existing chemical structure databases running optimization, torsion-drive, and *new* electronic property calculation types. To achieve this the standard OpenFF QCA dataset submission pipeline must be adapted in multiple ways.
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GitHub link | |
Status | IN PROGRESS |
\uD83D\uDEA9Â Milestones and metrics
Stage | Milestone/Benchmark | Contributors | Deadline | Status |
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Add ability for conformers to be imported into qc-submit | Assess ability for conformers to be added into qc-submit | NOT STARTED | ||
Resolve qc-submit CMILES incompatibility with organometallic complexes | Determine if RDKit functionality will perform adequately | NOT STARTED | ||
If RDKit will not handle CMILES, skip for cif to qca interaction | NOT STARTED | |||
If RDKit will handle CMILES, assess work around for OpenEye, or implement error handling | NOT STARTED | |||
Curate opt training dataset | Filter PDB Chemical Component Dictionary (CCD) and submit DS1-CCD-1 and DS1-CCD-2 at BP86 / def2-TZVP (split metal centers of primary and secondary interest) | Jennifer A Clark, Brent Westbrook | Jan. 15, 2025 | IN PROGRESS |
Submit DS1-CCD-1 and DS1-CCD-2 at alternative model chemistries for assessment | NOT STARTED | |||
Choose model chemistry based off of DS1-CCD-1 and DS1-CCD-2 | NOT STARTED | |||
Filter Crystallography Open Database (COD) and submit OPT DS2-COD-1 and DS2-COD-2 at GFN2-XTB | NOT STARTED | |||
Filter CSD (cambridge strucural database) and submit OPT DS3-CSD-1 and DS3-CSD-2 at GFN2-XTB with structures neglected by tmQM | NOT STARTED | |||
Filter MPtrj: Materials Project Trajectory Dataset and submit OPT DS4-MPT-1 and DS4-MPT-2 at GFN2-XTB | NOT STARTED | |||
Submit DS2-COD-1 OPT at target model chemistry | NOT STARTED | |||
Submit DS3-CSD-1 OPT at target model chemistry | NOT STARTED | |||
Submit DS4-MPT-1 OPT at target model chemistry | NOT STARTED | |||
Curate electronic properties training dataset | Define primary and secondary properties of interest | NOT STARTED | ||
Determine output protocol of primary properties of interest and implement | NOT STARTED | |||
Determine output protocol of secondary properties of interest and implement | NOT STARTED | |||
Submit DS1-CCD-1 Electronic Property calculation at target model chemistry | NOT STARTED | |||
Submit DS2-COD-1 Electronic Property calculation at target model chemistry | NOT STARTED | |||
Submit DS3-CSD-1 Electronic Property calculation at target model chemistry | NOT STARTED | |||
Submit DS4-MPT-1 Electronic Property calculation at target model chemistry | NOT STARTED |