Spice dipeptides partial relaxation (#428)

* adding dataset

* updating readme

* adding hash check

* fixed title

* updating global git attributes

.gitattributes

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 *.zst filter=lfs diff=lfs merge=lfs -text
 *.bz filter=lfs diff=lfs merge=lfs -text
 *bz2 filter=lfs diff=lfs merge=lfs -text
+submissions/2025-02-26-SPICE-Dipeptides-Partial-Relaxation-Dataset-v4.0/dataset.pdf  filter=lfs diff=lfs merge=lfs -text

README.md

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 | `OpenFF NAGL2 Training Optimization Dataset v4.0` | [2024-12-09-OpenFF-NAGL2-Training-Optimization-Dataset-v4.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-12-09-OpenFF-NAGL2-Training-Optimization-Dataset-v4.0) | Optimization dataset for NAGL2 training, combined and filtered | Si, B, O, I, S, Cl, N, H, C, P, F, Br | |
 | `SPICE Dipeptides Lowest E Conformer Optimization Dataset v4.0` | [2025-01-08-SPICE-Dipeptides-Lowest-E-Conformer-Optimization-Dataset-v4.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2025-01-08-SPICE-Dipeptides-Lowest-E-Conformer-Optimization-Dataset-v4.0) | Optimization dataset for the lowest energy conformers of the Dipeptides subset of SPICE | H, S, C, O, N | |
 | `SPICE DES370k Monomers Lowest E Conformer Optimization Dataset v4.0` | [2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0) | Optimization dataset for the lowest energy conformer of molecules in the DES370k monomer subset of SPICE | S, O, F, P, Br, N, H, C, Cl, I | |
+| `SPICE Dipeptides Partial Relaxation Dataset v4.0` | [2025-02-26-SPICE-Dipeptides-Partial-Relaxation-Dataset-v4.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2025-02-26-SPICE-Dipeptides-Partial-Relaxation-Dataset-v4.0) | Partial relaxation dataset for the Dipeptides subset of SPICE | H, S, C, O, N | |
 
 
 # TorsionDrive Datasets

submissions/2025-02-26-SPICE-Dipeptides-Partial-Relaxation-Dataset-v4.0/README.md

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+# SPICE Dipeptides Partial Relaxation Dataset v4.0 
+
+## Description
+A dataset containing all entries of the `Dipeptides` subset of the SPICE dataset, 
+optimized for until the energy converges within 1e-4 Ha, at the OpenFF default level of theory (B3LYP-D3BJ/DZVP). 
+Detailed description on how the original dataset is generated can be found at https://github.com/openmm/spice-dataset/tree/main/dipeptides.
+
+
+## General information
+* Name: SPICE Dipeptides Partial Relaxation Dataset v4.0
+* Number of unique molecules: 677
+* Number of conformers: 33850
+* Number of conformers (min, mean, max): 50.00, 50.00, 50.00
+* Molecular weight (min, mean, max): 187.20, 313.73, 445.52
+* Charges: -2.0 -1.0 0.0 1.0 2.0
+* Dataset submitter: Alexandra McIsaac
+* Dataset generator: Alexandra McIsaac
+
+## QCSubmit generation pipeline
+* `generate-dataset.ipynb`: Notebook used to generate dataset
+
+## QCSubmit Manifest
+* `dataset.json.bz2`: Compressed dataset ready for submission
+* `dataset.pdf`: Visualization of dataset molecules
+* `dataset.smi`: Smiles strings for dataset molecules
+* `generate-dataset.ipynb`: Notebook used to generate dataset
+* `input_environment.yaml`: Environment file used to create Python environment for the notebook
+* `input_environment_full.yaml`: Fully-resolved environment used to execute the notebook.
+
+## Metadata
+* Elements: {O, S, H, N, C}
+* Spec: default
+  * basis: DZVP
+  * implicit_solvent: None
+  * keywords: {}
+  * maxiter: 200
+  * method: B3LYP-D3BJ
+  * program: psi4
+  * SCF properties:
+    * dipole
+    * quadrupole
+    * wiberg_lowdin_indices
+    * mayer_indices
+* GeometricProcedure
+  * program: geometric 
+  * coordsys: dlc 
+  * enforce: 0.0 
+  * epsilon: 1e-05 
+  * reset: True 
+  * qccnv: False 
+  * molcnv: False 
+  * check: 0 
+  * trust: 0.1 
+  * tmax: 0.3 
+  * maxiter: 300 
+  * convergence_set: CUSTOM 
+  * constraints: {} 
+  * converge: ['energy', '1e-4', 'grms', '1', 'gmax', '1', 'drms', '1', 'dmax', '1']