Des370k monomer lowest energy conformer optimization

[amcisaac]

This is a standard OptimizationDataset, and so does not rely on any updates to QCSubmit/GeomeTRIC, so should be ready to go.

I've named it v4.0 as it should conform to the new standards, but I'm not sure if non-OpenFF datasets should still have that version.

New Submission Checklist

• Created a new folder in the submissions directory containing the dataset
• Added README.md describing the dataset see here for examples
• All files used to produce the dataset are included with a description
• Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
• Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
• A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
• QCSubmit validation passed
• Made a new dataset entry in the mapping table in repository README.md
• Ready to submit!

[openff-dangerbot]

QCSubmit Validation Report

	submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.json.bz2
Dataset Name	SPICE DES370k Monomers Lowest E Conformer Optimization Dataset v4.0
Dataset Type	OptimizationDataset
Elements	Br ,S ,O ,N ,H ,Cl ,I ,P ,C ,F
Valid Cmiles	🔥
Connected Dihedrals	🔥
No Linear Torsions	🔥
No Molecular Complexes	🔥
Valid Constraints	🔥
Complete Metatdata	🔥

QC Specification Report

	submissions/2025-01-08-SPICE-DES370k-Monomers-Lowest-E-Conformer-Optimization-Dataset-v4.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	🔥
Valid SCF Properties	🔥
Full Basis Coverage	🔥

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.54.0
openff.toolkit	0.16.7
basis_set_exchange	0.10
qcelemental	0.28.0
rdkit	2024.09.4

[jaclark5]

nonblocking The parent dataset and other SPICE associated datasets include the scf_property, "mbis_charges". You might include it.

[lilyminium]

LGTM!

[lilyminium]

I'll leave this open in case @amcisaac wants to add mbis_charges, but otherwise feel free to merge and we can get compute up over the weekend!

[amcisaac]

Ah sure I will add that keyword, thanks for the suggestion.

[amcisaac]

Okay this should be ready to go, but I won't merge until I get the go ahead that @jaclark5 has gotten set up on NRP. I tried to resolve the conflict in the overall README myself with a commit but it doesn't seem to have worked, that should be a very simple fix but using the "resolve conflicts" button tried to merge it so I haven't done it yet.