Release sage 2.0.0 torsion

submissions/2024-12-17-OpenFF-Sage-2.0.0-Torsion-Drive-Training-Dataset-v1.0/README.md

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+# OpenFF Sage 2.0.0 Torsion Drive Training Dataset v1.0
+
+## Description
+
+A quantum chemical (QC) dataset curated to train the OpenFF 2.0.0 Sage torsion potentials. This QC dataset with the OpenFF default level of theory, B3LYP-D3BJ/DZVP, is used to benchmark Sage geometries and energetics. These optimized conformer geometries where used to train one dimensional torsional profiles. This Generation 2 dataset increases chemical diversity when compared to Generation 1, which are of value to our industry partners. Large molecules (>20 heavy atoms) were also included, including more flexible molecules and a greater degree of conformational variation which provide intramolecular interactions. This is the complete optimization dataset used for training OpenFF 2.0.0 Sage, consisting of the following datasets: 
+
+'OpenFF Gen 2 Torsion Set 1 Roche', 
+'OpenFF Gen 2 Torsion Set 2 Coverage', 'OpenFF Gen 2 Torsion Set 3 Pfizer Discrepancy', 'OpenFF Gen 2 Torsion Set 4 eMolecules  - Discrepancy', 'OpenFF Gen 2 Torsion Set 5 Bayer' and 'OpenFF Gen 2 Torsion Set 6 supplemental 2'. The `HydrogenBondFilter(method='baker-hubbard')` filter was applied, and the following record IDs were dropped due to issues with ForceBalance: 6098580, 2703504, 2703505, 18045478. Further information can be found in the curation scripts for the linked repositories.
+
+## General Information
+
+* Date: 2024-12-17
+* Class: OpenFF TorsionDrive Dataset
+* Purpose: Complete set of training data for OpenFF 2.0.0 Sage
+* Name: OpenFF Sage 2.0.0 Torsion Drive Training Dataset v1.0
+* Number of unique molecules: 562
+* Number of filtered molecules: 0
+* Number of driven torsions: 713
+* Number of conformers: 563
+* Number of conformers (min, mean, max): 1.00, 1.00, 2.00
+* Molecular weight (min, mean, max): 46.07, 224.91, 503.42
+* Charges: -1.0, 0.0, 1.0
+* Submitter: Jennifer A Clark
+* Dataset generator: Hyesu Jang
+
+## QCSubmit Generation Pipeline
+
+* `generate-combined-dataset.py`: A python script which shows how the dataset was prepared from the input files.
+
+
+## QCSubmit Manifest
+
+* `generate-combined-dataset.py`: 
+* `dataset.json.bz2`: The basic dataset ready for submission.
+* `dataset.pdf`: A pdf file containing molecule 2D structures.
+* `dataset.smi`: SMILES for every molecule in the submission.
+
+
+## Metadata
+
+* Elements: {Br, C, Cl, F, H, I, N, O, P, S}
+* QC Specifications: default
+  * basis: DZVP
+  * implicit_solvent: None
+  * keywords: {}
+  * maxiter: 200
+  * method: B3LYP-D3BJ
+  * program: psi4
+  * SCF Properties:
+    * dipole
+    * quadrupole
+    * wiberg_lowdin_indices
+    * mayer_indices