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Update README.md with links to corresponding opt sets
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amcisaac authored Oct 8, 2024
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Expand Up @@ -228,9 +228,9 @@ These are currently used to compute properties of a minimum energy conformation
|`MLPepper RECAP Optimized Fragments v1.0`| [2024-07-26-MLPepper-RECAP-Optimized-Fragments-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-07-26-MLPepper-RECAP-Optimized-Fragments-v1.0) | Single point property calculations for charge models | P ,B ,Cl ,Br ,C ,H ,I ,F ,O ,N ,Si ,S | |
|`OpenFF NAGL2 ESP Timing Benchmark v1.0` | [2024-09-06-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-06-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.0) | Single point ESP calculations for timing/memory benchmarking | 'P', 'S', 'N', 'C', 'Cl', 'F', 'Br', 'O', 'H', 'I' | |
|`OpenFF NAGL2 ESP Timing Benchmark v1.1` | [2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1) | Single point ESP calculations for timing/memory benchmarking | 'P', 'S', 'N', 'C', 'Cl', 'F', 'Br', 'O', 'H', 'I' | |
|`OpenFF Sulfur Hessian Training Coverage Supplement v1.0` | [2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0) | Additional Hessian training data for Sage sulfur and phosphorus parameters (from 'OpenFF Sulfur Optimization Training Coverage Supplement v1.0') | O, S, C, Cl, P, N, F, Br, H | |
| `OpenFF Aniline Para Hessian v1.0` | [2024-10-07-OpenFF-Aniline-Para-Hessian-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-07-OpenFF-Aniline-Para-Hessian-v1.0) | Hessian single points for the final molecules in the `OpenFF Aniline Para Opt v1.0` dataset | 'O', 'Cl', 'S', 'Br', 'H', 'F', 'N', 'C' ||
|`OpenFF Gen2 Hessian Dataset Protomers v1.0` | [2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/) | Hessian single points for the final molecules in the `OpenFF Gen2 Optimization Dataset Protomers v1.0` dataset | 'H', 'C', 'Cl', 'P', 'F', 'Br', 'O', 'N', 'S'||
|`OpenFF Sulfur Hessian Training Coverage Supplement v1.0` | [2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0) | Additional Hessian training data for Sage sulfur and phosphorus parameters (from ['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)) | O, S, C, Cl, P, N, F, Br, H | |
| `OpenFF Aniline Para Hessian v1.0` | [2024-10-07-OpenFF-Aniline-Para-Hessian-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-07-OpenFF-Aniline-Para-Hessian-v1.0) | Hessian single points for the final molecules in the `OpenFF Aniline Para Opt v1.0` [dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-04-02-OpenFF-Aniline-Para-Opt-v1.0) | 'O', 'Cl', 'S', 'Br', 'H', 'F', 'N', 'C' ||
|`OpenFF Gen2 Hessian Dataset Protomers v1.0` | [2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/) | Hessian single points for the final molecules in the `OpenFF Gen2 Optimization Dataset Protomers v1.0` [dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-12-21-OpenFF-Gen2-Optimization-Set-Protomers) | 'H', 'C', 'Cl', 'P', 'F', 'Br', 'O', 'N', 'S'||
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