cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.17983516
title: modelforge curated dataset: tmQM-xtb

description: Curated tmQM-xtb Dataset: - T=100K dataset restricted to [Pd, Zn, Fe, and Cu] sampling spin multiplicities [1,3,5]- Version: v1.2_PdZnFeCu_sm1_3_5_T100K 

This dataset extracts systems from the original tmQM dataset where the molecular weight <= 600 amu, and systems contain transition metals Pd, Zn, Fe,  or Cu,  and also only contain elements C, H, P, S, O, N, F, Cl, or Br.  

Note: this fixing a bug in v1.1 where spinmultiplicities for systems with 1 and 3 were not correctly labeled. 

For each system, we perform sampling at spin multiplicities [1,3,5].  In the general procedure, the system was energy minimized first, then 30 snapshots generated  using MD simulation at T=100K. 

In total, this datset contains 1,238,225 total configurations



414379 for multiplicity=1,

412307 for multiplicity=3

411539 for multiplicity=5


Note, not all configurations could be successfully sampled at each multiplicity. The relative breakdown of the total dataset is as follows (referring to the transition metal center in each complex): 



Zn:  31 %

Cu:  11 %

Pd: 38%

Fe: 20%


Potentially problematic configurations (i.e., unstable or those with underlying structural changes) were removed. Briefly, bond inference was performed on the initial configuration using RDKit and a configuration was excluded if any of those bond distances changed by more than 0.15  angstroms compared to the initial, energy minimized state. 

This dataset was generated starting from the tmQM dataset; the original tmQM repository (https://github.com/uiocompcat/tmQM) was forked and a release made that corresponds to the data committed on 13 August 2024 (https://github.com/chrisiacovella/tmQM/releases/tag/2024Aug13).

Each molecule was evaluated using gfn2-xtb, and then a short MD simulation performed to provide additional configurations of the molecules. 



The tblite package was used to evaluate the energetic of the system using the gfn2-xtb formalism.

For a given spin multiplicity (i.e., from 1,3, or 5], the system is energy minimized.

MD simulations were performed using the Atomic Simulation Environment (ASE), using the Langevin integrator 

Simulations were performed at 100K with a 1 fs timestep and 0.01 1/fs friction damping factor.  

In all trajectories, the first configuration corresponds to the energy minimized configuration

100 steps were taken between snapshots,  with 30 total snapshots per molecule

During MD sampling, gfn2-xtb accuracy was set to 2; all reported properties were calculated at accuracy level 1. 


The scripts used to perform the sampling can be found https://github.com/chrisiacovella/xtb_config_gen



Properties included: 



atomic_numbers  

positions  



"per_atom"

"nanometer"



forces



"per_atom"

 "kilojoule_per_mole / nanometer"



partial_charges 



"per_atom"

"elementary_charge"



energies  



"per_system"

"kilojoule_per_mole"



dipole_moment_per_system  



"per_system"

 "elementary_charge * nanometer"



total_charge  



 "per_system"

"elementary_charge"



spin_multiplicities 



"per_system"

"dimensionless"



stoichiometry 



"meta_data"
DOI: 10.5281/zenodo.15014999
title: modelforge curated dataset: tmQM-xtb

description: Curated tmQM-xtb Dataset: - T=100K dataset restricted to [Pd, Zn, Fe, and Cu] sampling spin multiplicities [1,3,5]- Version: v1.2_PdZnFeCu_sm1_3_5_T100K 

This dataset extracts systems from the original tmQM dataset where the molecular weight <= 600 amu, and systems contain transition metals Pd, Zn, Fe,  or Cu,  and also only contain elements C, H, P, S, O, N, F, Cl, or Br.  

Note: this fixing a bug in v1.1 where spinmultiplicities for systems with 1 and 3 were not correctly labeled. 

For each system, we perform sampling at spin multiplicities [1,3,5].  In the general procedure, the system was energy minimized first, then 30 snapshots generated  using MD simulation at T=100K. 

In total, this datset contains 1,238,225 total configurations



414379 for multiplicity=1,

412307 for multiplicity=3

411539 for multiplicity=5


Note, not all configurations could be successfully sampled at each multiplicity. The relative breakdown of the total dataset is as follows (referring to the transition metal center in each complex): 



Zn:  31 %

Cu:  11 %

Pd: 38%

Fe: 20%


Potentially problematic configurations (i.e., unstable or those with underlying structural changes) were removed. Briefly, bond inference was performed on the initial configuration using RDKit and a configuration was excluded if any of those bond distances changed by more than 0.15  angstroms compared to the initial, energy minimized state. 

This dataset was generated starting from the tmQM dataset; the original tmQM repository (https://github.com/uiocompcat/tmQM) was forked and a release made that corresponds to the data committed on 13 August 2024 (https://github.com/chrisiacovella/tmQM/releases/tag/2024Aug13).

Each molecule was evaluated using gfn2-xtb, and then a short MD simulation performed to provide additional configurations of the molecules. 



The tblite package was used to evaluate the energetic of the system using the gfn2-xtb formalism.

For a given spin multiplicity (i.e., from 1,3, or 5], the system is energy minimized.

MD simulations were performed using the Atomic Simulation Environment (ASE), using the Langevin integrator 

Simulations were performed at 100K with a 1 fs timestep and 0.01 1/fs friction damping factor.  

In all trajectories, the first configuration corresponds to the energy minimized configuration

100 steps were taken between snapshots,  with 30 total snapshots per molecule

During MD sampling, gfn2-xtb accuracy was set to 2; all reported properties were calculated at accuracy level 1. 


The scripts used to perform the sampling can be found https://github.com/chrisiacovella/xtb_config_gen



Properties included: 



atomic_numbers  

positions  



"per_atom"

"nanometer"



forces



"per_atom"

 "kilojoule_per_mole / nanometer"



partial_charges 



"per_atom"

"elementary_charge"



energies  



"per_system"

"kilojoule_per_mole"



dipole_moment_per_system  



"per_system"

 "elementary_charge * nanometer"



total_charge  



 "per_system"

"elementary_charge"



spin_multiplicities 



"per_system"

"dimensionless"



stoichiometry 



"meta_data"
DOI: 10.5067/iss/hico/l1b/data/2
title: ISS HICO Level-1B Data, version 2
DOI: 10.5067/iss/hico/l2/oc/2018.0
title: ISS HICO Level-2 Regional Ocean Color (OC) Data, version 2018.0
DOI: 10.57841/casdc.0006559
title: 受限晶体形成的微观机理数据集
DOI: 10.57841/casdc.0006560
title: 极限晶粒金属的三维表征的数据集
DOI: 10.57841/casdc.0006561
title: 多个晶粒相互作用及晶界结构的数据集
DOI: 10.15468/dl.rdbb3n
title: Occurrence Download

description: A dataset containing 17846 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Magnolia grandiflora",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 {
 "or" : [
 "CoordinateUncertaintyInMeters is less than 10000",
 "CoordinateUncertaintyInMeters is null"
 ]
 }
 ]
}

 The dataset includes 17846 records from 285 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0059977-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.57841/casdc.0006563
title: 单个极限晶粒的结构与形成机理的数据集
DOI: 10.15468/dl.hv8rtn
title: Occurrence Download

description: A dataset containing 60 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Begonia majungaensis",
 "Year 1970-2025"
 ]
}

 The dataset includes 60 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0059978-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ae2wyk
title: Occurrence Download

description: A dataset containing 2829 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Tracheophyta",
 "DecimalLatitude is greater than or equal to 60.0",
 "DecimalLatitude is less than or equal to 65.0",
 "DecimalLongitude is greater than or equal to -85.0",
 "DecimalLongitude is less than or equal to -80.0",
 "HasCoordinate is TRUE",
 "HasGeospatialIssue is FALSE"
 ]
}

 The dataset includes 2829 records from 67 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0059981-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hdu7v8
title: Occurrence Download

description: A dataset containing 275 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Begonia mannii",
 "Year 1970-2025"
 ]
}

 The dataset includes 275 records from 24 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0059982-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.14921246
title: CNMI Corals: Quartermaster (RGB) - November 21, 2024

description: This orthomosaic of Chalan LauLau, Saipan was created from 800 images taken on November 21 2024, at 400 ft AGL, with a M350. The mission was planned using the DJI Pilot application and post-processed using Pix4D Fields.This project was made possible through funding by the following grant(s): NASA Guam EPSCoR (80NSSC22M0052), NASA Guam Space Grant (80NSSC20M0039 / UH Subaward: MA1550), and PI-CASC (G19AC00087).
description: Disclaimer: The following aerial imagery is intended solely for research purposes related to the assessment of the captured area. It is strictly prohibited to distribute this imagery to any unauthorized individuals or third-party entities without prior authorization.

The University of Guam Drone Corps funded by NASA Guam Space Grant and NASA Guam EPSCoR retain all rights to the aerial imagery, including but not limited to copyrights and intellectual property rights. Any unauthorized modification, reproduction, or distribution of the imagery is strictly prohibited.

By using this data, you acknowledge and agree to abide by the terms and conditions set forth in this disclaimer.

 

 

Privacy Disclaimer: The aerial imagery captured for assessment may inadvertently include images of private property and individuals. While every effort has been made to respect privacy, it is possible that identifiable information or sensitive locations may be visible in the imagery. University of Guam Drone Corps and related parties disclaim any responsibility for the unintentional collection or dissemination of such information. The recipient(s) of this imagery are urged to handle it with due care and take necessary precautions to protect the privacy rights of individuals and comply with applicable privacy laws and regulations.
DOI: 10.5281/zenodo.14921247
title: CNMI Corals: Quartermaster (RGB) - November 21, 2024

description: This orthomosaic of Chalan LauLau, Saipan was created from 800 images taken on November 21 2024, at 400 ft AGL, with a M350. The mission was planned using the DJI Pilot application and post-processed using Pix4D Fields.This project was made possible through funding by the following grant(s): NASA Guam EPSCoR (80NSSC22M0052), NASA Guam Space Grant (80NSSC20M0039 / UH Subaward: MA1550), and PI-CASC (G19AC00087).
description: Disclaimer: The following aerial imagery is intended solely for research purposes related to the assessment of the captured area. It is strictly prohibited to distribute this imagery to any unauthorized individuals or third-party entities without prior authorization.

The University of Guam Drone Corps funded by NASA Guam Space Grant and NASA Guam EPSCoR retain all rights to the aerial imagery, including but not limited to copyrights and intellectual property rights. Any unauthorized modification, reproduction, or distribution of the imagery is strictly prohibited.

By using this data, you acknowledge and agree to abide by the terms and conditions set forth in this disclaimer.

 

 

Privacy Disclaimer: The aerial imagery captured for assessment may inadvertently include images of private property and individuals. While every effort has been made to respect privacy, it is possible that identifiable information or sensitive locations may be visible in the imagery. University of Guam Drone Corps and related parties disclaim any responsibility for the unintentional collection or dissemination of such information. The recipient(s) of this imagery are urged to handle it with due care and take necessary precautions to protect the privacy rights of individuals and comply with applicable privacy laws and regulations.
DOI: 10.15468/dl.8apatx
title: Occurrence Download

description: A dataset containing 11894 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Saxifraga cotyledon"
 ]
}

 The dataset includes 11894 records from 194 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0061265-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.14921103
title: Quinene Plantation (RGB) - January 10 2025

description: This orthomosaic of Malesso, Guam was created from 1298 images taken on January 10 2025, at 400 ft AGL, with a M350. The mission was planned using the DJI Pilot application and post-processed using Pix4D Fields.This project was made possible through funding by the following grant(s): NASA Guam EPSCoR (80NSSC22M0052), NASA Guam Space Grant (80NSSC20M0039 / UH Subaward: MA1550), and PI-CASC (G19AC00087).
description: Disclaimer: The following aerial imagery is intended solely for research purposes related to the assessment of the captured area. It is strictly prohibited to distribute this imagery to any unauthorized individuals or third-party entities without prior authorization.The University of Guam Drone Corps funded by NASA Guam Space Grant and NASA Guam EPSCoR retain all rights to the aerial imagery, including but not limited to copyrights and intellectual property rights. Any unauthorized modification, reproduction, or distribution of the imagery is strictly prohibited.By using this data, you acknowledge and agree to abide by the terms and conditions set forth in this disclaimer. Privacy Disclaimer: The aerial imagery captured for assessment may inadvertently include images of private property and individuals. While every effort has been made to respect privacy, it is possible that identifiable information or sensitive locations may be visible in the imagery. University of Guam Drone Corps and related parties disclaim any responsibility for the unintentional collection or dissemination of such information. The recipient(s) of this imagery are urged to handle it with due care and take necessary precautions to protect the privacy rights of individuals and comply with applicable privacy laws and regulations.
DOI: 10.5281/zenodo.14921104
title: Quinene Plantation (RGB) - January 10 2025

description: This orthomosaic of Malesso, Guam was created from 1298 images taken on January 10 2025, at 400 ft AGL, with a M350. The mission was planned using the DJI Pilot application and post-processed using Pix4D Fields.This project was made possible through funding by the following grant(s): NASA Guam EPSCoR (80NSSC22M0052), NASA Guam Space Grant (80NSSC20M0039 / UH Subaward: MA1550), and PI-CASC (G19AC00087).
description: Disclaimer: The following aerial imagery is intended solely for research purposes related to the assessment of the captured area. It is strictly prohibited to distribute this imagery to any unauthorized individuals or third-party entities without prior authorization.The University of Guam Drone Corps funded by NASA Guam Space Grant and NASA Guam EPSCoR retain all rights to the aerial imagery, including but not limited to copyrights and intellectual property rights. Any unauthorized modification, reproduction, or distribution of the imagery is strictly prohibited.By using this data, you acknowledge and agree to abide by the terms and conditions set forth in this disclaimer. Privacy Disclaimer: The aerial imagery captured for assessment may inadvertently include images of private property and individuals. While every effort has been made to respect privacy, it is possible that identifiable information or sensitive locations may be visible in the imagery. University of Guam Drone Corps and related parties disclaim any responsibility for the unintentional collection or dissemination of such information. The recipient(s) of this imagery are urged to handle it with due care and take necessary precautions to protect the privacy rights of individuals and comply with applicable privacy laws and regulations.
DOI: 10.5281/zenodo.14920918
title: CNMI Corals: LauLau2 (RGB) - November 21, 2024

description: This orthomosaic of Kagman, Saipan was created from 126 images taken on November 21 2024, at 400 ft AGL, with a M350. The mission was planned using the DJI Pilot application and post-processed using Pix4D Fields.This project was made possible through funding by the following grant(s): NASA Guam EPSCoR (80NSSC22M0052), NASA Guam Space Grant (80NSSC20M0039 / UH Subaward: MA1550), and PI-CASC (G19AC00087).
description: Disclaimer: The following aerial imagery is intended solely for research purposes related to the assessment of the captured area. It is strictly prohibited to distribute this imagery to any unauthorized individuals or third-party entities without prior authorization.

The University of Guam Drone Corps funded by NASA Guam Space Grant and NASA Guam EPSCoR retain all rights to the aerial imagery, including but not limited to copyrights and intellectual property rights. Any unauthorized modification, reproduction, or distribution of the imagery is strictly prohibited.

By using this data, you acknowledge and agree to abide by the terms and conditions set forth in this disclaimer.

 

 

Privacy Disclaimer: The aerial imagery captured for assessment may inadvertently include images of private property and individuals. While every effort has been made to respect privacy, it is possible that identifiable information or sensitive locations may be visible in the imagery. University of Guam Drone Corps and related parties disclaim any responsibility for the unintentional collection or dissemination of such information. The recipient(s) of this imagery are urged to handle it with due care and take necessary precautions to protect the privacy rights of individuals and comply with applicable privacy laws and regulations.
DOI: 10.5281/zenodo.14920919
title: CNMI Corals: LauLau2 (RGB) - November 21, 2024

description: This orthomosaic of Kagman, Saipan was created from 126 images taken on November 21 2024, at 400 ft AGL, with a M350. The mission was planned using the DJI Pilot application and post-processed using Pix4D Fields.This project was made possible through funding by the following grant(s): NASA Guam EPSCoR (80NSSC22M0052), NASA Guam Space Grant (80NSSC20M0039 / UH Subaward: MA1550), and PI-CASC (G19AC00087).
description: Disclaimer: The following aerial imagery is intended solely for research purposes related to the assessment of the captured area. It is strictly prohibited to distribute this imagery to any unauthorized individuals or third-party entities without prior authorization.

The University of Guam Drone Corps funded by NASA Guam Space Grant and NASA Guam EPSCoR retain all rights to the aerial imagery, including but not limited to copyrights and intellectual property rights. Any unauthorized modification, reproduction, or distribution of the imagery is strictly prohibited.

By using this data, you acknowledge and agree to abide by the terms and conditions set forth in this disclaimer.

 

 

Privacy Disclaimer: The aerial imagery captured for assessment may inadvertently include images of private property and individuals. While every effort has been made to respect privacy, it is possible that identifiable information or sensitive locations may be visible in the imagery. University of Guam Drone Corps and related parties disclaim any responsibility for the unintentional collection or dissemination of such information. The recipient(s) of this imagery are urged to handle it with due care and take necessary precautions to protect the privacy rights of individuals and comply with applicable privacy laws and regulations.
DOI: 10.34740/kaggle/dsv/13054032
title: Forex Exchange Rates Since 2004 (Updated Daily)
DOI: 10.5281/zenodo.14920907
title: CNMI Corals: LauLau1 (RGB) - November 21, 2024

description: This orthomosaic of Kagman, Saipan was created from 201 images taken on November 21 2024, at 400 ft AGL, with a M350. The mission was planned using the DJI Pilot application and post-processed using Pix4D Fields.This project was made possible through funding by the following grant(s): NASA Guam EPSCoR (80NSSC22M0052), NASA Guam Space Grant (80NSSC20M0039 / UH Subaward: MA1550), and PI-CASC (G19AC00087).
description: Disclaimer: The following aerial imagery is intended solely for research purposes related to the assessment of the captured area. It is strictly prohibited to distribute this imagery to any unauthorized individuals or third-party entities without prior authorization.

The University of Guam Drone Corps funded by NASA Guam Space Grant and NASA Guam EPSCoR retain all rights to the aerial imagery, including but not limited to copyrights and intellectual property rights. Any unauthorized modification, reproduction, or distribution of the imagery is strictly prohibited.

By using this data, you acknowledge and agree to abide by the terms and conditions set forth in this disclaimer.

 

 

Privacy Disclaimer: The aerial imagery captured for assessment may inadvertently include images of private property and individuals. While every effort has been made to respect privacy, it is possible that identifiable information or sensitive locations may be visible in the imagery. University of Guam Drone Corps and related parties disclaim any responsibility for the unintentional collection or dissemination of such information. The recipient(s) of this imagery are urged to handle it with due care and take necessary precautions to protect the privacy rights of individuals and comply with applicable privacy laws and regulations.