cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.p3fude
title: Occurrence Download

description: A dataset containing 32 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia microcardia Hand.-Mazz."
 ]
}

 The dataset includes 32 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050808-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/76552006
title: CGM-MLP_natcomm2023_Cu-C_metal_surface

description: Training simulations from CGM-MLP_natcomm2023 of carbon on a Cu metal surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces.
DOI: 10.60732/c2179a59
title: SAIT_semiconductors_ACS_2023_SiN_out-of-domain

description: Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects.
DOI: 10.60732/1005a764
title: CA-9_RR_validation

description: Random-random configurations from CA-9 dataset used during validation step for NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
DOI: 10.60732/dd75059d
title: JARVIS_HOPV

description: The JARVIS_HOPV dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Harvard organic photovoltaic (HOPV) dataset, collated experimental data from the literature. Quantum-chemical calculations are performed using five functionals: NP86, PBE0, B3LYP, M06-2X and basis sets. In addition to HOMO, LUMO and gap energies, calculations include open circuit potentials (Voc), short circuit current density (Jsc) and percent conversion efficiency (PCE). JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
DOI: 10.60732/07d278f0
title: water_ice_PNAS_2021

description: Dataset generated using a committee-based active learning strategy to build a training dataset for modeling complex aqueous systems.
DOI: 10.60732/c182723b
title: Chig-AIMD_scaffold_val

description: Validation configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
DOI: 10.5281/zenodo.10892318
title: Graph Neural Network vs. Large Language Model: A Comparative Analysis for Bug Report Priority and Severity Prediction
DOI: 10.5281/zenodo.10892319
title: Graph Neural Network vs. Large Language Model: A Comparative Analysis for Bug Report Priority and Severity Prediction
DOI: 10.60732/b102ddfd
title: DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_validation

description: Glycine validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
DOI: 10.60732/6e08b70b
title: NNIP_FeH_PRM_2021

description: Approximately 20,000 configurations from a dataset of alpha-iron and hydrogen. Properties include forces and potential energy, calculated using VASP at the DFT level using the GGA-PBE functional.
DOI: 10.15468/dl.4xatct
title: Occurrence Download

description: A dataset containing 131 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lyperia antirrhinoides (L.fil.) Hilliard"
 ]
}

 The dataset includes 131 records from 22 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050809-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/538deb26
title: WS22_thymine

description: Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
DOI: 10.60732/ad0a0039
title: ISO17_NC_2017

description: 129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the Fritz-Haber Institute ab initio simulation software.
DOI: 10.60732/434db566
title: TiZrHfTa_APS2021

description: A dataset used to train machine-learning interatomic potentials (moment tensor potentials) for multicomponent alloys to ab initio data in order to investigate the disordered body-centered cubic (bcc) TiZrHfTax system with varying Ta concentration.
DOI: 10.15468/dl.wecnaf
title: Occurrence Download

description: A dataset containing 14 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maxburretia gracilis (Burret) J.Dransf."
 ]
}

 The dataset includes 14 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050810-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.e67x3f
title: Occurrence Download

description: A dataset containing 32 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maianthemum forrestii (W.W.Sm.) LaFrankie"
 ]
}

 The dataset includes 32 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050811-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/fa9d54f4
title: DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation

description: Succinic acid validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
DOI: 10.60732/82106853
title: JARVIS_CFID_3D_8_18_2022

description: The JARVIS_CFID_3D_8_18_2022 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations of 3D materials. JARVIS is a set of tools and datasets built to meet current materials design challenges.
DOI: 10.60732/f0a44294
title: discrepencies_and_error_metrics_NPJ_2023_interstitial_enhanced_training_set

description: Structures from discrepencies_and_error_metrics_NPJ_2023 training set, enhanced by inclusion of interstitials. The full discrepencies_and_error_metrics_NPJ_2023 dataset includes the original mlearn_Si_train dataset, modified with the purpose of developing models with better diffusivity scores by replacing ~54% of the data with structures containing migrating interstitials. The enhanced validation set contains 50 total structures, consisting of 20 structures randomly selected from the 120 replaced structures of the original training dataset, 11 snapshots with vacancy rare events (RE) from AIMD simulations, and 19 snapshots with interstitial RE from AIMD simulations. We also construct interstitial-RE and vacancy-RE testing sets, each consisting of 100 snapshots of atomic configurations with a single migrating vacancy or interstitial, respectively, from AIMD simulations at 1230 K.
DOI: 10.60732/b184fffc
title: 23-Single-Element-DNPs_RSCDD_2023-Ni

description: Configurations of Ni from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT &lt; 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT &gt; 2000K.
DOI: 10.60732/69de7b6b
title: 23-Single-Element-DNPs_RSCDD_2023-Sr

description: Configurations of Sr from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT &lt; 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT &gt; 2000K.
DOI: 10.15468/dl.vax5bs
title: Occurrence Download

description: A dataset containing 30 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia microcephala (Hand.-Mazz.) Hand.-Mazz."
 ]
}

 The dataset includes 30 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050814-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/07f8deb4
title: HO_PNAS_2019

description: 1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
DOI: 10.15468/dl.6xj852
title: Occurrence Download

description: A dataset containing 20 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macrosolen psilanthus (Hook.fil.) Danser"
 ]
}

 The dataset includes 20 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050812-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/05ec452e
title: sGDML_Toluene_ccsdt_NC2018_train

description: The train set of a train/test pair from the toluene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running ab initio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K during a 200 ps simulation with a resolution of 0.5 fs. Energies and forces were recalculated using all-electron coupled cluster with single, double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set cc-pVDZ was used for malonaldehyde. All calculations were performed with the Psi4 software suite.
DOI: 10.15468/dl.s9e299
title: Occurrence Download

description: A dataset containing 15 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Meniocus blepharocarpus (T.R.Dudley & Hub.-Mor.) Hadač & Chrtek"
 ]
}

 The dataset includes 15 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050813-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/e4af85f8
title: NMD-18

description: 3,000 Al-Ga-In sesquioxides with energies and band gaps. Relaxed and Vegard's Law geometries with formation energy and band gaps at DFT-PBE level of theory of (Alx-Gay-Inz)2O3 oxides, x+y+z=1. Contains all structures from the NOMAD 2018 Kaggle challenge training and leaderboard data. The formation energy and bandgap energy were computed by using the PBE exchange-correlation DFT functional with the all-electron electronic structure code FHI-aims with tight setting.
DOI: 10.60732/f08eba7c
title: 23-Single-Element-DNPs_RSCDD_2023-Ti

description: Configurations of Ti from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT &lt; 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT &gt; 2000K.
DOI: 10.60732/9541fb8b
title: JARVIS_TinNet_O

description: The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the TinNet-O dataset: a collection assembled to train a machine learning model for the purposes of assisting catalyst design by predicting chemical reactivity of transition-metal surfaces. The adsorption systems contained in this dataset consist of {111}-terminated metal surfaces. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
DOI: 10.60732/64be4f16
title: C7H10O2

description: 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory.
DOI: 10.60732/6a060a77
title: 23-Single-Element-DNPs_RSCDD_2023-Kr

description: Configurations of Kr from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT &lt; 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT &gt; 2000K.
DOI: 10.60732/fd1b78a8
title: Carbon_GAP_JCP_2020

description: GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional.
DOI: 10.15468/dl.k45bke
title: Occurrence Download

description: A dataset containing 10 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lyperia formosa Hilliard"
 ]
}

 The dataset includes 10 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050815-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/76aa925f
title: DFT_polymorphs_PNAS_2022_PBE_TS_glycine_train

description: Glycine training PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
DOI: 10.60732/965983d1
title: NDSC_TUT_2022

description: 500 configurations of Mg2 for MD prediction using a model fitted on Al, W, Mg and Si.
DOI: 10.60732/b633b325
title: HO_LiMoNiTi_NPJCM_2020_water_clusters

description: Configurations of water clusters from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
DOI: 10.15468/dl.2t3c27
title: Occurrence Download

description: A dataset containing 22 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maxburretia rupicola (Ridl.) Furtado"
 ]
}

 The dataset includes 22 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050816-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.k2bdbc
title: Occurrence Download

description: A dataset containing 14 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maianthemum fusciduliflorum (Kawano) S.C.Chen & Kawano"
 ]
}

 The dataset includes 14 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050817-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/821cd3a8
title: SAIT_semiconductors_ACS_2023_SiN_test

description: Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects.
DOI: 10.60732/4db2a2e7
title: JARVIS_AGRA_OH

description: The JARVIS_AGRA_OH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the training set for the oxygen reduction reaction (ORR) dataset from Batchelor et al., as used in the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. Bulk calculations were performed with k-point = 8 x 8 x 4. Training adsorption energies were calculated on slabs, k-point = 4 x 4 x 1, while testing energies used k-point = 3 x 3 x 1. JARVIS is a set of tools and datasets built to meet current materials design challenges.
DOI: 10.60732/4552d3fd
title: mlearn_Ge_train

description: A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ge configurations
DOI: 10.60732/7fd4eb34
title: oxygen-vacancy_defects_in_Cu2O(111)

description: This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous oxide films. Structures include oxygen vacancies formed in proximity of a reconstructed Cu2O(111) surface, where the outermost unsaturated copper atoms are removed, thus forming non-stoichiometric surface layers with copper vacancies. Surface and bulk properties are addressed by modelling a thick and symmetric slab consisting of 8 atomic layers and 736 atoms. Configuration sets include bulk, slab, vacancy and oxygen gas. Version v1
DOI: 10.15468/dl.gcm7p9
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macrosolen pusillus Danser"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050819-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/aad06a25
title: V_PRM2019

description: This dataset was designed to enable machine-learning of V elastic, thermal, and defect properties, as well as surface energetics, melting, and the structure of the liquid phase. The dataset was constructed by starting with the dataset from J. Byggmästar et al., Phys. Rev. B 100, 144105 (2019), then rescaling all of the configurations to the correct lattice spacing and adding in gamma surface configurations.
DOI: 10.15468/dl.gnkwby
title: Occurrence Download

description: A dataset containing 231 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia mongolica (Turcz.) DC."
 ]
}

 The dataset includes 231 records from 28 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050818-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qhd5jr
title: Occurrence Download

description: A dataset listing the 267 species recorded in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "PublishingCountry is Colombia",
 {
 "and" : [
 "Country is Colombia",
 {
 "not" : {
 "Issue" : [
 "is Country coordinate mismatch"
 ]
 }
 }
 ]
 }
 ]
 },
 {
 "or" : [
 "Locality ~Ucumari",
 "Locality ~Ucumarí",
 "Locality ~Parque regional Ucumari",
 "Locality ~Parque regional ucumarí",
 "Locality ~parque regional natural ucumari",
 "Locality ~parque regional natural ucumarí"
 ]
 }
 ]
}

 The dataset's 267 records were derived from 24 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050774-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/d1024453
title: water_ice_JCP_2020

description: Starting from a single reference ab initio simulation, we use active learning to expand into new state points and to describe the quantum nature of the nuclei. The final model, trained on 814 reference calculations, yields excellent results under a range of conditions, from liquid water at ambient and elevated temperatures and pressures to different phases of ice, and the air-water interface — all including nuclear quantum effects.
DOI: 10.15468/dl.y4nt6c
title: Occurrence Download

description: A dataset containing 97 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Meniocus heterotrichus (Boiss.) Hadač & Chrtek"
 ]
}

 The dataset includes 97 records from 28 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050820-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.