cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.3535/8l8-1bn-33y
title: Maianthemum F.H.Wigg.

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/ead-9et-83v
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/hzv-kxr-kth
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/vtr-08j-vxv
title: Orthiopteris Copel.

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/dhv-c9s-wz8
title: Rusa C. H. Smith, 1827

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/w60-t22-6x2
title: Orthiopteris Copel.

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.15468/dl.29p7w8
title: Occurrence Download

description: A dataset containing 21 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Bidens pilosa",
 "Country is Eswatini",
 "HasCoordinate is true"
 ]
}

 The dataset includes 21 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023624-250811113504898/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.3535/d3d-87s-0db
title: Muntiacus muntjak (Zimmermann, 1780)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/yy4-gz2-6q5
title: Sus Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.15468/dl.gsdyhc
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Bidens pilosa",
 "Country is Micronesia (Federated States of)",
 "HasCoordinate is true"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023625-250811113504898/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.3535/8lv-vzd-bna
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/zjg-fmr-3fm
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/6bw-qya-5tk
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/6f4-gzz-wrd
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/ezw-dtb-ntb
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/s6c-5xe-2xd
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/wks-dzj-w3z
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/sdh-l59-069
title: Gastrioceras

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/yht-hk0-4sw
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/0f7-a03-mhp
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/hg0-wjf-en1
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/8fz-1qx-94h
title: Muntiacus muntjak (Zimmermann, 1780)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/xb8-stf-j56
title: Orthiopteris Copel.

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/vly-5h7-4cj
title: Pongo pygmaeus (Linnaeus, 1760)

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/97d-hla-mwz
title: Maianthemum F.H.Wigg.

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/me3-3mn-77k
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/r43-b4a-52k
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/rnq-mhp-624
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/d5w-jzx-5vt
title: Magnoliopsida

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/qfd-6q9-7c8
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/jlt-sx0-q66
title: Plantae

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.15468/dl.jps6hy
title: Occurrence Download

description: A dataset containing 1242 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-78.95187 -2.65687,-78.05971 -2.65506,-78.06192 -1.44403,-78.95342 -1.44501,-78.95187 -2.65687))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Squamata"
 ]
}

 The dataset includes 1242 records from 24 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031179-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2pjgkx
title: Occurrence Download

description: A dataset containing 985 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((0.10762 40.30017,3.49129 40.30017,3.49129 42.95922,0.10762 42.95922,0.10762 40.30017))",
 "TaxonKey is Boloria eunomia (Esper, 1799)"
 ]
}

 The dataset includes 985 records from 52 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031181-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cuk3y4
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/0031131-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.camme6
title: Occurrence Download

description: A dataset containing 104158 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 Plantae"
 ]
}

 The dataset includes 104158 records from 127 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031157-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7p8krz
title: Occurrence Download

description: A dataset containing 55830 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-79.1739 -4.54218,-78.77861 -4.54107,-78.78023 -3.9764,-79.17523 -3.97737,-79.1739 -4.54218))",
 "OccurrenceStatus is Present",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 55830 records from 152 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031153-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.6084/m9.figshare.29066912
title: Potential host species and geographical areas for zoonotic microparasites

description: Brazil is a potential hotspot for the emergence of novel zoonotic diseases due to its high mammalian diversity. To assess variations in the distribution of zoonotic microparasites among host species and Brazilian states, we employed Hierarchical Modelling of Species Communities (HMSC), which enables the incorporation of host traits, parasite transmission modes, and taxonomic relationships across multiple hierarchical levels. In this context, we pose four questions: (i) Are host traits (i.e., body mass, litter size, dietary guild, activity period, and foraging stratum) correlated with parasite diversity? (ii) What is the potential distribution of zoonotic microparasites within these hosts in terms of suitability (i.e., favourable environments)? (iii) Is transmission mode a shared microparasite response to host traits? (iv) Is there taxonomic convergence among parasites in relation to influential host traits?Auxiliary scripts and datasets are found here.
DOI: 10.15468/dl.z8v945
title: Occurrence Download

description: A dataset containing 69 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Pomacea canaliculata (Lamarck, 1822)",
 "Country is Thailand",
 "Year is greater than or equal to 1500"
 ]
}

 The dataset includes 69 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031186-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jummwy
title: Occurrence Download

description: A dataset containing 20250 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is EMBRAPA FLORESTAS | Soil macrofauna communities in various land use systems in Jaguapitã, Paraná, Brazil"
 ]
}

 The dataset includes 20250 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031187-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2mk52b
title: Occurrence Download

description: A dataset containing 27482 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is South America",
 "Country is Ecuador",
 "Geometry POLYGON((-79.53801 0.4745,-79.78859 0.03395,-79.93846 -0.46943,-79.66386 -0.79552,-78.75426 -1.20169,-78.11925 -1.08728,-77.36411 -0.84128,-76.88356 -0.53808,-77.22109 -0.11474,-77.95335 0.27999,-79.53801 0.4745))",
 "TaxonKey is Coleoptera"
 ]
}

 The dataset includes 27482 records from 92 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031184-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.t2ry2x
title: Occurrence Download

description: A dataset containing 236 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "TaxonKey is Dicraeopetalum Harms"
 ]
}

 The dataset includes 236 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031185-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.sc4uj3
title: Occurrence Download

description: A dataset containing 9 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON ((-79.16521355570796 -4.552588153039549, -79.15004380619989 -4.551779043567505, -79.11290015976297 -4.540025930558568, -79.06800746432577 -4.498263020155385, -79.05313972944012 -4.483732853734349, -79.05303626932479 -4.483196713309942, -79.05276386195074 -4.48165059209584, -79.05017671541083 -4.432088452408904, -79.05022577071266 -4.432019903646053, -79.05847781243787 -4.428707001114931, -79.09496894087923 -4.415229007044615, -79.17591492893125 -4.475147236465459, -79.17980959175813 -4.482865179547257, -79.18024167076862 -4.484561614379953, -79.17724455927738 -4.530755654361084, -79.17702937556702 -4.531398105537924, -79.16521355570796 -4.552588153039549))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Fungi"
 ]
}

 The dataset includes 9 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0031188-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.13560343
title: modelforge curated dataset: OpenFF PhAlkEthOH Dataset

description: Curated OpenFF PhAlkEthOH Dataset:

1000 conformer test set, version "nc_1000_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 101 unique molecules (a maximum of 10 conformers per molecule was set). 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.15418579
title: modelforge curated dataset: OpenFF PhAlkEthOH Dataset

description: Modelforge Curated OpenFF PhAlkEthOH Dataset:- Full dataset, final energy minimized configuration only- Version: full_dataset_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 10301 unique records for 10301 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: 10.5281/zenodo.12174232
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: 10.5281/zenodo.12174233
title: modelforge curated dataset: OpenFF PhAlkEthOH Dataset

description: Curated OpenFF PhAlkEthOH Dataset:

Full dataset, version "full_dataset_v0":

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  1,188,709 total conformers, for 12,271 unique molecules.

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