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update elements
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ntBre committed Oct 9, 2024
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Expand Up @@ -274,7 +274,7 @@ These are currently used to find a minimum energy conformation of a molecule.
|`OpenFF Iodine Fragment Opt v1.0` | [2024-09-10-OpenFF-Iodine-Fragment-Opt-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-10-OpenFF-Iodine-Fragment-Opt-v1.0) | B3LYP-D3BJ/DZVP optimized conformers for a variety of I-containing fragment molecules | C, O, I, S, F, Br, Cl, N, H ||
| `OpenFF Sulfur Optimization Training Coverage Supplement v1.0` | [2024-09-11-OpenFF-Sulfur-Optimization-Training-Coverage-Supplement-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-11-OpenFF-Sulfur-Optimization-Training-Coverage-Supplement-v1.0) | Additional optimization training data for Sage sulfur and phosphorus parameters | C, S, F, O, H, Cl, Br, P, N | |
| `OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0` | [2024-09-18-OpenFF-Sulfur-Optimization-Benchmarking-Coverage-Supplement-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-18-OpenFF-Sulfur-Optimization-Benchmarking-Coverage-Supplement-v1.0) | Additional optimization benchmarking data for Sage sulfur and phosphorus parameters | S, P, Cl, C, N, O, H, Br, F | |
| `OpenFF Lipid Optimization Training Supplement v1.0` | [2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0) | Additional optimization training data for Sage from representative LIPID MAPS fragments | | |
| `OpenFF Lipid Optimization Training Supplement v1.0` | [2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0) | Additional optimization training data for Sage from representative LIPID MAPS fragments | I, Br, O, H, P, C, N, Cl, F, S | |
# TorsionDrive Datasets
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