DOI: 10.5281/zenodo.18436107
title: QC Fitting Datasets for OpenFF SMIRNOFF Sage 2.3.0

description: Description

 

A quantum chemical (QC) optimization and torsiondrive datasets generated at the OpenFF default level of theory, B3LYP-D3BJ/DZVP, and curated to train parameters in OpenFF 2.3.0 Sage with NAGL partial charge model AshGC v1.0.

 

The records compiled in this dataset are a subset sourced from the QCArchive datasets listed in the Technical Information section, were there is overlap with the datasets used to train previous versions of Sage (see references).

 

Additional details can be found in the GitHub dataset repository and the Force field repository.

 

General Information



* Date: 2026-01-27

* Name: OpenFF SMIRNOFF Sage 2.3.0

* Dataset submitter: Jennifer A Clark

* Dataset curator: Lily Wang

 

* Class: OpenFF Optimization Dataset

* Dataset Type: optimization

* Purpose: B3LYP-D3BJ/DZVP conformers for training OpenFF 2.3.0 Sage with AshGC v1.0 NAGL partial charge model.

* Number of unique molecules: 4696

* Number of conformers: 4696

* Number of conformers (min, mean, max): 1.00, 1.00, 1.00

* Molecular weight (min, mean, max): 32.05, 207.67, 878.25

* Charges: -4.0, -3.0, -2.0, -1.0, 0.0, 1.0, 2.0

 

* Class: OpenFF TorsionDrive Dataset

* Dataset Type: torsiondrive

* Purpose: B3LYP-D3BJ/DZVP conformers for training torsion drives for OpenFF 2.3.0 Sage with AshGC v1.0 NAGL partial charge model.

* Number of unique molecules: 1265

* Number of driven torsions: 1371

* Number of conformers: 1265

* Number of conformers (min, mean, max): 1, 1, 1

* Molecular weight (min, mean, max): 32.05, 165.33, 511.27

* Charges: -3.0, -2.0, -1.0, 0.0, 1.0, 2.0
description: Manifest





OpenFF-SMIRNOFF-Sage-2.3.0_optimization_view.sqlite : QCFractal view of optimization dataset 469

OpenFF-SMIRNOFF-Sage-2.3.0_torsiondrive_view.sqlite : QCFractal view of torsiondrive dataset 470

docker_handle_dataset_views.tar.gz : Compressed docker image providing a notebook ready to view and handle the data

README.txt on how to launch the docker image and access the data





Instructions for Dataset Handling

This data is stored a an sqlite file the is directly readable with QCFractal as a dataset view. Because sqlite is a general format, this data may also be accessed in that way, where compressed contents are python picked json strings. To make viewing and handling the data straighforward, a docker image wiith a jupyter notebook entry has been provided.

Load the docker image with:

$ docker load -i docker_handle_dataset_views.tar.gz

A user can run the docker image to spawn the jupyter notebook.



$ mkdir views; mv *sqlite views/$ mkdir outputs$ docker run -p 8888:8888 -v ./views:/workspace/views -v ./outputs:/workspace/outputs docker_handle_dataset_views


The -p flag exposed the port 8888 inside the docker image to the port by the same name externally.The -v flag exposes a directory (in this case ./views, so put your dataset views there) to a directory inside the docker image so that the jupyter notebook and access them. The ./outputs directory provides another shared directory that can be useful to pass output files.If using a M* MAC, the flag --platform=linux/amd64 could be required.

Entering the URL that starts with http://127.0.0.1:8888... in a internet browser should lead to a jupyterlab instance.
description: Optimization Datasets


The optimization records were selected to maximize chemical diversity using a selection of record IDs listed in the Sage 2.3.0 repository. These records came from the following datasets:


- OpenFF Optimization Set 1

- SMIRNOFF Coverage Set 1

- OpenFF VEHICLe Set 1

- OpenFF Discrepancy Benchmark 1

- OpenFF Ehrman Informative Optimization v0.2

- Pfizer discrepancy optimization dataset 1

- FDA optimization dataset 1

- Kinase Inhibitors: WBO Distributions

- OpenFF Gen 2 Opt Set 1 Roche

- OpenFF Gen 2 Opt Set 2 Coverage

- OpenFF Gen 2 Opt Set 3 Pfizer Discrepancy

- OpenFF Gen 2 Opt Set 4 eMolecules Discrepancy

- OpenFF Gen 2 Opt Set 5 Bayer

- OpenFF Sandbox CHO PhAlkEthOH v1.0

- OpenFF Aniline Para Opt v1.0

- OpenFF Industry Benchmark Season 1 v1.2

- OpenFF Gen2 Optimization Dataset Protomers v1.0

- OpenFF Protein Capped 1-mers 3-mers Optimization Dataset v1.0

- OpenFF Iodine Chemistry Optimization Dataset v1.0

- XtalPi Shared Fragments OptimizationDataset v1.0

- XtalPi 20-percent Fragments OptimizationDataset v1.0

- OpenFF Torsion Benchmark Supplement v1.0

- OpenFF Torsion Multiplicity Optimization Training Coverage Supplement v1.0

- OpenFF Torsion Multiplicity Optimization Benchmarking Coverage Supplement v1.0

- OpenFF Iodine Fragment Opt v1.0

- OpenFF Sulfur Optimization Training Coverage Supplement v1.0

- OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0

- OpenFF Lipid Optimization Training Supplement v1.0

- OpenFF Lipid Optimization Benchmark Supplement v1.0

- OpenFF Cresset Additional Coverage Optimizations v4.0

- OpenFF Protein PDB 4-mers v4.0

- OpenFF Additional Generated ChEMBL Optimizations v4.0

 

Torsiondrive Datasets


The optimization records were selected to maximize chemical diversity using a selection of record IDs listed in the Sage 2.3.0 repository. These records came from the following datasets:


- OpenFF Group1 Torsions

- OpenFF Group1 Torsions 2

- OpenFF Group1 Torsions 3

- SMIRNOFF Coverage Torsion Set 1

- OpenFF Substituted Phenyl Set 1

- Pfizer discrepancy torsion dataset 1

- OpenFF Primary Benchmark 1 Torsion Set

- OpenFF Gen 2 Torsion Set 1 Roche 2

- OpenFF Gen 2 Torsion Set 2 Coverage 2

- OpenFF Gen 2 Torsion Set 3 Pfizer Discrepancy 2

- OpenFF Gen 2 Torsion Set 4 eMolecules Discrepancy 2

- OpenFF Gen 2 Torsion Set 5 Bayer 2

- OpenFF Gen 2 Torsion Set 6 supplemental 2

- OpenFF Fragmenter Validation 1.0

- OpenFF DANCE 1 eMolecules t142 v1.0

- OpenFF Rowley Biaryl v1.0

- OpenFF-benchmark-ligand-fragments-v1.0

- OpenFF Protein Fragments TorsionDrives v1.0

- OpenFF WBO Conjugated Series v1.0

- OpenFF Amide Torsion Set v1.0

- OpenFF-benchmark-ligand-fragments-v2.0

- OpenFF multiplicity correction torsion drive data v1.1

- OpenFF Protein Capped 3-mer Omega v1.0

- XtalPi Shared Fragments TorsiondriveDataset v1.0

- OpenFF Torsion Coverage Supplement v1.0

- OpenFF RNA Dinucleoside Monophosphate TorsionDrives v1.0

- XtalPi 20-percent Fragments TorsiondriveDataset v1.0

- OpenFF Torsion Drive Supplement v1.0

- OpenFF Torsion Multiplicity Torsion Drive Coverage Supplement v1.0

- OpenFF Phosphate Torsion Drives v1.0

- OpenFF Alkane Torsion Drives v1.0

- OpenFF Cresset Additional Coverage TorsionDrives v4.0

- OpenFF Additional Generated ChEMBL TorsionDrives 4.0

- OpenFF Additional Generated Guanidine Amidine Derivative and O-Linker TorsionDrives 4.0

- OpenFF Gen3 Torsion Set v1.0