cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.12176407
title: modelforge curated dataset: OpenFF PhAlkEthOH Dataset

description: Curated OpenFF PhAlkEthOH Dataset:

1000 conformer test set, version "nc_1000_v0":

This provides a curated hdf5 file for a subset of the OpenFF PhAlkEthOH dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  This dataset contains  1000 total conformers, for 101 unique molecules (a maximum of 10 conformers per molecule was set).

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package.  For more information about the structure of the data file, please see the following:



https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module


This curated dataset was generated using the modelforge software at commit 04e19cf:



Link to the source code at this commit:  https://github.com/choderalab/modelforge/tree/04e19cf3dc15eb58f429282d1a27b9f8000599ca

Link to the script file used to generate the dataset: https://github.com/choderalab/modelforge/blob/04e19cf3dc15eb58f429282d1a27b9f8000599ca/modelforge/curation/scripts/curate_PhAlkEthOH.py 


 

Source Dataset:

PhAlkEthOH: Phenyls, Alkanes, Ethers, and alcohols (OH) 

The PhAlkEthOH dataset contains a collection of optimized geometries of linear and cyclic molecules containing phyl rings, small alkanes, ethers, and alcohols  containing  only elements carbon, oxygen and hydrogen.  For each unique molecule, conformers correspond to snapshots from the optimization trajectory.  All QM datapoints retrieved from The MolSSI qcarchive and were generated using B3LYP-D3BJ/DZVP level of theory, the default theory used for force field development by the Open Force Field Initiative.

 

Citations:

Related manuscripts:



Bannan CC, Mobley D. ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns. ChemRxiv. 2019; doi:10.26434/chemrxiv.8304578.v1

Wang Y, Fass J, Kaminow B, Herr JE, Rufa D, Zhang I, Pulido I, Henry M, Macdonald HE, Takaba K, Chodera JD. End-to-end differentiable construction of molecular mechanics force fields. Chemical Science. 2022;13(41):12016-33. doi:10.1039/d2sc02739a


Source dataset:



Gokey, T,., "OpenFF Sandbox CHO PhAlkEthOH v1.0", 2020, https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2020-09-18-OpenFF-Sandbox-CHO-PhAlkEthOH
DOI: 10.5281/zenodo.13450735
title: modelforge curated dataset: OpenFF PhAlkEthOH Dataset

description: Curated OpenFF PhAlkEthOH Dataset:

Full dataset, version "full_dataset_v1":

This provides a curated hdf5 file for the OpenFF PhAlkEthOH dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  This dataset contains  1,188,691 total conformers, for 12,271 unique molecules.  This excludes conformers where the magnitude of the forces on the atoms are greater than 1 hartree/bohr.

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package.  For more information about the structure of the data file, please see the following:



https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module


This curated dataset was generated using the modelforge software at commit <update after PR merge>:



Link to the source code at this commit:  <update after PR merge>

Link to the script file used to generate the dataset: <update after PR merge>


 

 

Source Dataset:

PhAlkEthOH: Phenyls, Alkanes, Ethers, and alcohols (OH) 

The PhAlkEthOH dataset contains a collection of optimized geometries of linear and cyclic molecules containing phyl rings, small alkanes, ethers, and alcohols  containing  only elements carbon, oxygen and hydrogen.  For each unique molecule, conformers correspond to snapshots from the optimization trajectory.  All QM datapoints retrieved from The MolSSI qcarchive and were generated using B3LYP-D3BJ/DZVP level of theory, the default theory used for force field development by the Open Force Field Initiative.

 

Citations:

Related manuscripts:



Bannan CC, Mobley D. ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns. ChemRxiv. 2019; doi:10.26434/chemrxiv.8304578.v1

Wang Y, Fass J, Kaminow B, Herr JE, Rufa D, Zhang I, Pulido I, Henry M, Macdonald HE, Takaba K, Chodera JD. End-to-end differentiable construction of molecular mechanics force fields. Chemical Science. 2022;13(41):12016-33. doi:10.1039/d2sc02739a


Source dataset:



Gokey, T,., "OpenFF Sandbox CHO PhAlkEthOH v1.0", 2020, https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2020-09-18-OpenFF-Sandbox-CHO-PhAlkEthOH
DOI: 10.5281/zenodo.13561100
title: modelforge curated dataset: OpenFF PhAlkEthOH Dataset

description: Curated OpenFF PhAlkEthOH Dataset:

Minimized full dataset, version "full_dataset_min_v1":

This provides a curated hdf5 file for a subset of the OpenFF PhAlkEthOH dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  This dataset contains 12271 total conformers for 12271 unique molecules; only the final energy minimized configuration is included per molecule. This excludes any configurations where the magnitude of the forces on the atoms are greater than 1 hartree/bohr.

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package.  For more information about the structure of the data file, please see the following:



https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module


This curated dataset was generated using the modelforge software at commit <update after PR merge>:



Link to the source code at this commit:  <update after PR merge>

Link to the script file used to generate the dataset: <update after PR merge>


 

 

Source Dataset:

PhAlkEthOH: Phenyls, Alkanes, Ethers, and alcohols (OH) 

The PhAlkEthOH dataset contains a collection of optimized geometries of linear and cyclic molecules containing phyl rings, small alkanes, ethers, and alcohols  containing  only elements carbon, oxygen and hydrogen.  For each unique molecule, conformers correspond to snapshots from the optimization trajectory.  All QM datapoints retrieved from The MolSSI qcarchive and were generated using B3LYP-D3BJ/DZVP level of theory, the default theory used for force field development by the Open Force Field Initiative.

 

Citations:

Related manuscripts:



Bannan CC, Mobley D. ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns. ChemRxiv. 2019; doi:10.26434/chemrxiv.8304578.v1

Wang Y, Fass J, Kaminow B, Herr JE, Rufa D, Zhang I, Pulido I, Henry M, Macdonald HE, Takaba K, Chodera JD. End-to-end differentiable construction of molecular mechanics force fields. Chemical Science. 2022;13(41):12016-33. doi:10.1039/d2sc02739a


Source dataset:



Gokey, T,., "OpenFF Sandbox CHO PhAlkEthOH v1.0", 2020, https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2020-09-18-OpenFF-Sandbox-CHO-PhAlkEthOH
DOI: 10.5281/zenodo.13576458
title: modelforge curated dataset: OpenFF PhAlkEthOH Dataset

description: Curated OpenFF PhAlkEthOH Dataset:

Minimized full dataset, version "nc_1000_min_v1":

This provides a curated hdf5 file for a subset of the OpenFF PhAlkEthOH dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  This dataset contains 1000 total conformers for 1000 unique molecules; only the final energy minimized configuration is included per molecule. This excludes any configurations where the magnitude of the forces on the atoms are greater than 1 hartree/bohr.

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package.  For more information about the structure of the data file, please see the following:



https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module


This curated dataset was generated using the modelforge software at commit <update after PR merge>:



Link to the source code at this commit:  <update after PR merge>

Link to the script file used to generate the dataset: <update after PR merge>


 

 

Source Dataset:

PhAlkEthOH: Phenyls, Alkanes, Ethers, and alcohols (OH) 

The PhAlkEthOH dataset contains a collection of optimized geometries of linear and cyclic molecules containing phyl rings, small alkanes, ethers, and alcohols  containing  only elements carbon, oxygen and hydrogen.  For each unique molecule, conformers correspond to snapshots from the optimization trajectory.  All QM datapoints retrieved from The MolSSI qcarchive and were generated using B3LYP-D3BJ/DZVP level of theory, the default theory used for force field development by the Open Force Field Initiative.

 

Citations:

Related manuscripts:



Bannan CC, Mobley D. ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns. ChemRxiv. 2019; doi:10.26434/chemrxiv.8304578.v1

Wang Y, Fass J, Kaminow B, Herr JE, Rufa D, Zhang I, Pulido I, Henry M, Macdonald HE, Takaba K, Chodera JD. End-to-end differentiable construction of molecular mechanics force fields. Chemical Science. 2022;13(41):12016-33. doi:10.1039/d2sc02739a


Source dataset:



Gokey, T,., "OpenFF Sandbox CHO PhAlkEthOH v1.0", 2020, https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2020-09-18-OpenFF-Sandbox-CHO-PhAlkEthOH
DOI: 10.5281/zenodo.15398204
title: modelforge curated dataset: OpenFF PhAlkEthOH Dataset

description: Modelforge Curated OpenFF PhAlkEthOH Dataset:- Full dataset- Version: full_dataset_v1.1

This provides a curated hdf5 file for a subset of the OpenFF PhAlkEthOH dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  The This dataset contains 10301 unique records for 1188691 total configurations.

This excludes any configurations where the magnitude of any forces on the atoms are greater than 1 hartree/bohr.

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package.  For more information about the structure of the data file, please see the following:

Source Dataset:

PhAlkEthOH: Phenyls, Alkanes, Ethers, and alcohols (OH) 

The PhAlkEthOH dataset contains a collection of optimization trajectories of linear and cyclic molecules containing phyl rings, small alkanes, ethers, and alcohols  containing  only elements carbon, oxygen and hydrogen.  For each unique molecule, configurations correspond to snapshots from the optimization trajectory.  All QM datapoints retrieved from The MolSSI qcarchive and were generated using B3LYP-D3BJ/DZVP level of theory, the default theory used for force field development by the Open Force Field Initiative.

Properties Included:



atomic_numbers  

positions       



"per_atom"

"nanometer"



dispersion_correction_gradient  



"per_atom"

"kilojoule_per_mole / nanometer"



dispersion_correction_force     



"per_atom"

"kilojoule_per_mole / nanometer"



dft_total_gradient      



"per_atom"

"kilojoule_per_mole / nanometer"



dft_total_force 



"per_atom"

"kilojoule_per_mole / nanometer"



total_charge    



"per_system"

"elementary_charge"



dispersion_correction_energy    



"per_system"

"kilojoule_per_mole"



dft_total_energy        



"per_system"

"kilojoule_per_mole"



scf_dipole      



"per_system"

"elementary_charge * nanometer"



source  



"meta_data"



molecular_formula       



"meta_data"



canonical_isomeric_explicit_hydrogen_mapped_smiles      



"meta_data"




Citations:

Related manuscripts:



Bannan CC, Mobley D. ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns. ChemRxiv. 2019; doi:10.26434/chemrxiv.8304578.v1

Wang Y, Fass J, Kaminow B, Herr JE, Rufa D, Zhang I, Pulido I, Henry M, Macdonald HE, Takaba K, Chodera JD. End-to-end differentiable construction of molecular mechanics force fields. Chemical Science. 2022;13(41):12016-33. doi:10.1039/d2sc02739a


Source dataset:



Gokey, T,., "OpenFF Sandbox CHO PhAlkEthOH v1.0", 2020, https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2020-09-18-OpenFF-Sandbox-CHO-PhAlkEthOH
DOI: 10.5281/zenodo.15417002
title: modelforge curated dataset: OpenFF PhAlkEthOH Dataset

description: Modelforge Curated OpenFF PhAlkEthOH Dataset:- 1000 configuration test set- Version: nc_1000_v1.1

This provides a curated hdf5 file for a subset of the OpenFF PhAlkEthOH dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  The This dataset contains 101 unique records for 1000 total configurations, with a maximum of 10 configurations per record.

This excludes any configurations where the magnitude of any forces on the atoms are greater than 1 hartree/bohr.

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package.  For more information about the structure of the data file, please see the following:

Source Dataset:

PhAlkEthOH: Phenyls, Alkanes, Ethers, and alcohols (OH) 

The PhAlkEthOH dataset contains a collection of optimization trajectories of linear and cyclic molecules containing phyl rings, small alkanes, ethers, and alcohols  containing  only elements carbon, oxygen and hydrogen.  For each unique molecule, configurations correspond to snapshots from the optimization trajectory.  All QM datapoints retrieved from The MolSSI qcarchive and were generated using B3LYP-D3BJ/DZVP level of theory, the default theory used for force field development by the Open Force Field Initiative.

Properties Included:



atomic_numbers  

positions       



"per_atom"

"nanometer"



dispersion_correction_gradient  



"per_atom"

"kilojoule_per_mole / nanometer"



dispersion_correction_force     



"per_atom"

"kilojoule_per_mole / nanometer"



dft_total_gradient      



"per_atom"

"kilojoule_per_mole / nanometer"



dft_total_force 



"per_atom"

"kilojoule_per_mole / nanometer"



total_charge    



"per_system"

"elementary_charge"



dispersion_correction_energy    



"per_system"

"kilojoule_per_mole"



dft_total_energy        



"per_system"

"kilojoule_per_mole"



scf_dipole      



"per_system"

"elementary_charge * nanometer"



source  



"meta_data"



molecular_formula       



"meta_data"



canonical_isomeric_explicit_hydrogen_mapped_smiles      



"meta_data"




Citations:

Related manuscripts:



Bannan CC, Mobley D. ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns. ChemRxiv. 2019; doi:10.26434/chemrxiv.8304578.v1

Wang Y, Fass J, Kaminow B, Herr JE, Rufa D, Zhang I, Pulido I, Henry M, Macdonald HE, Takaba K, Chodera JD. End-to-end differentiable construction of molecular mechanics force fields. Chemical Science. 2022;13(41):12016-33. doi:10.1039/d2sc02739a


Source dataset:



Gokey, T,., "OpenFF Sandbox CHO PhAlkEthOH v1.0", 2020, https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2020-09-18-OpenFF-Sandbox-CHO-PhAlkEthOH
DOI: 10.5281/zenodo.15419953
title: modelforge curated dataset: OpenFF PhAlkEthOH Dataset

description: Modelforge Curated OpenFF PhAlkEthOH Dataset:- 1000 configuration test set, final energy minimized configuration only- Version: nc_1000_minimal_v1.1

This provides a curated hdf5 file for a subset of the OpenFF PhAlkEthOH dataset designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  The This dataset contains 1000 unique records for 1000 total configurations.  This contains a single configuration corresponding to the final configuration in the optimization trajectory (i.e., the energy minimized configuration).

This excludes any configurations where the magnitude of any forces on the atoms are greater than 1 hartree/bohr.

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package.  For more information about the structure of the data file, please see the following:

Source Dataset:

PhAlkEthOH: Phenyls, Alkanes, Ethers, and alcohols (OH) 

The PhAlkEthOH dataset contains a collection of optimization trajectories of linear and cyclic molecules containing phyl rings, small alkanes, ethers, and alcohols  containing  only elements carbon, oxygen and hydrogen.  For each unique molecule, configurations correspond to snapshots from the optimization trajectory.  All QM datapoints retrieved from The MolSSI qcarchive and were generated using B3LYP-D3BJ/DZVP level of theory, the default theory used for force field development by the Open Force Field Initiative.

Properties Included:



atomic_numbers  

positions       



"per_atom"

"nanometer"



dispersion_correction_gradient  



"per_atom"

"kilojoule_per_mole / nanometer"



dispersion_correction_force     



"per_atom"

"kilojoule_per_mole / nanometer"



dft_total_gradient      



"per_atom"

"kilojoule_per_mole / nanometer"



dft_total_force 



"per_atom"

"kilojoule_per_mole / nanometer"



total_charge    



"per_system"

"elementary_charge"



dispersion_correction_energy    



"per_system"

"kilojoule_per_mole"



dft_total_energy        



"per_system"

"kilojoule_per_mole"



scf_dipole      



"per_system"

"elementary_charge * nanometer"



source  



"meta_data"



molecular_formula       



"meta_data"



canonical_isomeric_explicit_hydrogen_mapped_smiles      



"meta_data"




Citations:

Related manuscripts:



Bannan CC, Mobley D. ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns. ChemRxiv. 2019; doi:10.26434/chemrxiv.8304578.v1

Wang Y, Fass J, Kaminow B, Herr JE, Rufa D, Zhang I, Pulido I, Henry M, Macdonald HE, Takaba K, Chodera JD. End-to-end differentiable construction of molecular mechanics force fields. Chemical Science. 2022;13(41):12016-33. doi:10.1039/d2sc02739a


Source dataset:



Gokey, T,., "OpenFF Sandbox CHO PhAlkEthOH v1.0", 2020, https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2020-09-18-OpenFF-Sandbox-CHO-PhAlkEthOH
DOI: 10.7910/dvn/9ebya4
title: XIFBench: Evaluating Large Language Models on Multilingual Instruction Following
title: XIFBench

description: We introduce XIFBench, a constraint-based benchmark for evaluating multilingual instruction-following in LLMs across languages with diverse resource levels.
description: This was submitted for NeurIPS 2025 Datasets and Benchmarks Track. For explanations of the fields within our benchmark, please refer to the README.md of our code submitted on OpenReview.
DOI: 10.15468/dl.66e6dg
title: Occurrence Download

description: A dataset containing 113004 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Sistema de Monitoreo de Arrecifes Coralinos - SIMAC: Estructura Coralina"
 ]
}

 The dataset includes 113004 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031175-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.y54cvz
title: Occurrence Download

description: A dataset containing 638294 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-76.77436 -1.70495,-75.4156 -1.70146,-75.41789 -0.44144,-76.77609 -0.44234,-76.77436 -1.70495))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Animalia"
 ]
}

 The dataset includes 638294 records from 187 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031130-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.7939/r3kr7c
title: Financial Post 500, 2011 Edition

description: This annual database lists the top 800 companies in Canada, including top financial institutions, industry leaders, profit leaders, top service firms, and top service institutions.
DOI: 10.15468/dl.9hyzyj
title: Occurrence Download

description: A dataset containing 34548 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-79.00478 0.28869,-78.26947 0.28854,-78.26917 0.90267,-79.00456 0.90316,-79.00478 0.28869))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 34548 records from 122 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031190-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ug9zfb
title: Occurrence Download

description: A dataset containing 638294 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-76.77436 -1.70495,-75.4156 -1.70146,-75.41789 -0.44144,-76.77609 -0.44234,-76.77436 -1.70495))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Animalia"
 ]
}

 The dataset includes 638294 records from 187 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031133-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zjw6w4
title: Occurrence Download

description: A dataset containing 4914 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Machine Observation, Human Observation, Material sample, Material citation, Specimen, Living Specimen, Occurrence evidence)",
 "Continent is South America",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Month is November",
 "OccurrenceStatus is Present",
 "Year 2025-2025"
 ]
}

 The dataset includes 4914 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0037520-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.unfu69
title: Occurrence Download

description: A dataset containing 4914 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Machine Observation, Human Observation, Material sample, Material citation, Specimen, Living Specimen, Occurrence evidence)",
 "Continent is South America",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Month is November",
 "OccurrenceStatus is Present",
 "Year 2025-2025"
 ]
}

 The dataset includes 4914 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0037521-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17622622
title: МЕЖКУЛЬТУРНЫЙ ПОДХОД В ОБУЧЕНИИ РУССКОМУ КАК ИНОСТРАННОМУ (РКИ)
DOI: 10.5281/zenodo.17622623
title: МЕЖКУЛЬТУРНЫЙ ПОДХОД В ОБУЧЕНИИ РУССКОМУ КАК ИНОСТРАННОМУ (РКИ)
DOI: 10.15468/dl.kygtpm
title: Occurrence Download

description: A dataset containing 90943 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lonicera japonica"
 ]
}

 The dataset includes 90943 records from 980 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0037504-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.dta3ey
title: Occurrence Download

description: A dataset containing 1121764 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Crataegus monogyna"
 ]
}

 The dataset includes 1121764 records from 4152 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0037507-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.