Constrained fit to initial values with additional Br data
👀 Overview
Summary | This fit adds additional Br ESP data following a hypothesis that a lack of Br data was responsible for the poor performance of Br compounds in condensed phase properties. |
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GitHub repo/branch | |
Status | WON'T PROGRESS |
\uD83D\uDEA9Â Milestones and metrics
Stage | Milestone/Benchmark | Contributors | Deadline | Status |
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Train virtual sites and BCCs to existing HF/6-31G* data and additional Br data, with a weak constraint to initial charge | Compute additional multi-Br data | Nov 2023 | COMPLETED | |
Re-fit 2.1.0 BCCs to ESP data | Dec 2023 | COMPLETED | ||
Re-fit valence and vdW parameters to condensed phase properties | Re-fit FF terms for vsites-candidate | Mar 2024 | COMPLETED | |
Benchmark | Improved or equivalent performance for molecules with virtual sites added (Cl, Br, pyridines) on training data | Mar 2024 | FAILED |