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Stage | Milestone/Benchmark | Contributors | Deadline | Status | ||||||
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Train virtual sites and BCCs to existing HF/6-31G* data | Re-fit 2.1.0 BCCs to ESP data | July 2023 |
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Re-fit 2.1.0 BCCs and virtual sites to ESP data | July 2023 |
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Benchmark | Improved or equivalent performance on ESPs for test set | July 2023 |
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Re-fit valence and vdW parameters to condensed phase properties | Re-fit FF terms for no-vsites-candidate | Aug 2023 |
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Re-fit FF terms for vsites-candidate | Aug 2023 |
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Benchmark | Improved or equivalent performance for molecules with virtual sites added (Cl, Br, pyridines) on training data | Sept 2023 |
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Experiment with vdW site splitting to see if that improves benchmarks | Sept 2023 |
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Experiment with fitting to dimer energies | Sept 2023 |
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Benchmark | Improved or equivalent performance for molecules with virtual sites added (Cl, Br, pyridines) on training data (simulation properties) | Sept 2023 |
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Benchmark | Solvation free energies |
📊 Progress and findings
Training data
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