cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.v2mbvd
title: Occurrence Download

description: A dataset containing 73 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia melanocephala (Franch.) Hand.-Mazz."
 ]
}

 The dataset includes 73 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050793-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/68160e50
title: OC22-S2EF-Train

description: Training configurations for the structure to total energy and forces task (S2EF) of OC22. Open Catalyst 2022 (OC22) is a database of training trajectories for predicting catalytic reactions on oxide surfaces meant to complement OC20, which did not contain oxide surfaces.
DOI: 10.60732/845cc1b5
title: HME21_train

description: The training set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
DOI: 10.60732/7f3ffd0b
title: HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test

description: Training and testing configurations of bulk water 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: 10.60732/864a2df0
title: TiMoS_alloys_CMS2021

description: Training set (DFT output) for CE models and MC simulation output for the manuscript 'Phase behaviour of (Ti:Mo)S2binary alloys arising from electron-lattice coupling'. The DFT calculations are performed using VASP 5.4.3, compiled with intel MPI and Intel MKL support.
DOI: 10.15468/dl.28e4rb
title: Occurrence Download

description: A dataset containing 11359 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lyonia ovalifolia (Wall.) Drude"
 ]
}

 The dataset includes 11359 records from 159 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050794-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zpcjsg
title: Occurrence Download

description: A dataset containing 133 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macrosolen parasiticus (L.) Danser"
 ]
}

 The dataset includes 133 records from 22 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050796-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/81df086b
title: sGDML_Benzene_ccsdt_NC2018_test

description: The test set of a train/test pair from the benzene 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 benzene. All calculations were performed with the Psi4 software suite.
DOI: 10.60732/15bb1dca
title: 23-Single-Element-DNPs_RSCDD_2023-Co

description: Configurations of Co 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: 10.60732/164f9a70
title: GST_GAP_22_refitted

description: The training dataset for GST_GAP_22, recalculated using the PBE functional. GST-GAP-22 contains configurations of phase-change materials on the quasi-binary GeTe-Sb2Te3 (GST) line of chemical compositions. Data was used for training a machine learning interatomic potential to simulate a range of germanium-antimony-tellurium compositions under realistic device conditions.
DOI: 10.60732/5935fa4d
title: JARVIS_QM9_STD_JCTC

description: The JARVIS_QM9_STD_JCTC dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the QM9 dataset, originally created as part of the datasets at quantum-machine.org. Units for r2 (electronic spatial extent) are aRVIS is a set of tools and collected datasets built to meet current materials design challenges.For the first iteration of DFT calculations, Gaussian 09’s default electronic and geometry thresholds have been used for all molecules. For those molecules which failed to reach SCF convergence ultrafine grids have been invoked within a second iteration for evaluating the XC energy contributions. Within a third iteration on the remaining unconverged molecules, we identified those which had relaxed to saddle points, and further tightened the SCF criteria using the keyword scf(maxcycle=200, verytight). All those molecules which still featured imaginary frequencies entered the fourth iteration using keywords, opt(calcfc, maxstep=5, maxcycles=1000). calcfc constructs a Hessian in the first step of the geometry relaxation for eigenvector following. Within the fifth and final iteration, all molecules which still failed to reach convergence, have subsequently been converged using opt(calcall, maxstep=1, maxcycles=1000)
DOI: 10.15468/dl.yb4686
title: Occurrence Download

description: A dataset containing 380 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maurocenia frangula Mill."
 ]
}

 The dataset includes 380 records from 24 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050797-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/bd5d6dc9
title: WS22_sma

description: Configurations of sma 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: 10.60732/87b2341a
title: defected_phosphorene_ACS_2023

description: This dataset contains pristine monolayer phosphorene as well as structures with monovacancies which were used to train an artificial neural network (ANN) for use with a high-dimensional neural network potentials molecular dynamics (HDNNP-MD) simulation. The publication investigates the mechanism and rates of the processes of defect diffusion, as well as monovacancy-to-divacancy defect coalescence.
DOI: 10.60732/bddd3245
title: 23-Single-Element-DNPs_RSCDD_2023-Pb

description: Configurations of Pb 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/c83f94bc
title: BOTnet_ACAC_2022_test_600K_MD

description: Test set of decorrelated geometries sampled from 600 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package.
DOI: 10.60732/d5518670
title: DeePMD_SE

description: 127,000 configurations from a dataset used to benchmark and train a modified DeePMD model called DeepPot-SE, or Deep Potential - Smooth Edition
DOI: 10.15468/dl.ugx2tq
title: Occurrence Download

description: A dataset containing 142 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Menepetalum schlechteri Loes."
 ]
}

 The dataset includes 142 records from 20 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050798-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/a613a175
title: SPICE_2023

description: SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for training potential functions. The emphasis is particularly on simulating drug-like small molecules interacting with proteins. Subsets of the dataset include the following: dipeptides: these provide comprehensive sampling of the covalent interactions found in proteins; solvated amino acids: these provide sampling of protein-water and water-water interactions; PubChem molecules: These sample a very wide variety of drug-like small molecules; monomer and dimer structures from DES370K: these provide sampling of a wide variety of non-covalent interactions; ion pairs: these provide further sampling of Coulomb interactions over a range of distances.
DOI: 10.60732/8d093f34
title: W-14

description: 158,000 diverse atomic environments of elemental tungsten.Includes DFT-PBE energies, forces and stresses for tungsten; periodic unit cells in the range of 1-135 atoms, including bcc primitive cell, 128-atom bcc cell, vacancies, low index surfaces, gamma-surfaces, and dislocation cores.
DOI: 10.60732/cea60472
title: water_and_Cu+_synergy_in_selective_CO2_hydrogenation_to_methanol_over_Cu/MgO_catalysts

description: This dataset was created to investigate the role of surface water and hydroxyl groups in facilitating spontaneous CO₂ activation at Cu⁺ sites and the formation of monodentate formate species in the context of using CO2 hydrogenation to produce methanol.
DOI: 10.60732/dd0270c8
title: ANI-1x

description: ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
DOI: 10.60732/8e8402d6
title: Transition1x-validation

description: The validation split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculations of forces and energies of molecular configurations on and around reaction pathways at the ωB97x/6-31 G(d) level of theory. The configurations contained in this dataset allow a better representation of features in transition state regions when compared to other benchmark datasets -- in particular QM9 and ANI1x.
DOI: 10.15468/dl.9f58ja
title: Occurrence Download

description: A dataset containing 7 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia melanothyrsa Hand.-Mazz."
 ]
}

 The dataset includes 7 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050799-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qsc4sc
title: Occurrence Download

description: A dataset containing 45 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macrosolen platyphyllus (King) Danser"
 ]
}

 The dataset includes 45 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050800-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/861c6a25
title: TiO2_CMS2016

description: TiO2 dataset that was designed to build atom neural network potentials (ANN) by Artrith et al. using the AENET package. This dataset includes various crystalline phases of TiO2 and MD data that are extracted from ab inito calculations. The dataset includes 7815 structures with 165,229 atomic environments in the stochiometric ratio of 66% O to 34% Ti.
DOI: 10.60732/3db3283a
title: mlearn_Mo_test

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 Mo configurations
DOI: 10.60732/9d0ff0eb
title: PtNi_alloy_NPJ2022

description: DFT dataset consisting of 6828 resampled Pt-Ni alloys used for training an NNP. The energy and forces of each structure in the resampled database are calculated using DFT. All reference DFT calculations for the training set of 6828 Pt-Ni alloy structures have been performed using the Vienna Ab initio Simulation Package (VASP) with the spin-polarized revised Perdew-Burke-Ernzerhof (rPBE) exchange-correlation functional.
DOI: 10.60732/4bc7295f
title: MD22_Ac_Ala3_NHMe

description: Dataset containing MD trajectories of the 42-atom tetrapeptide Ac-Ala3-NHMe from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark that can be considered an updated version of the MD17 benchmark datasets, including more challenges with respect to system size, flexibility and degree of non-locality. The datasets in MD22 include MD trajectories of the protein Ac-Ala3-NHMe; the lipid DHA (docosahexaenoic acid); the carbohydrate stachyose; nucleic acids AT-AT and AT-AT-CG-CG; and the buckyball catcher and double-walled nanotube supramolecules. Each of these is included here in a separate dataset, as represented on sgdml.org. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory. Trajectories were sampled at temperatures between 400-500 K at 1 fs resolution.
DOI: 10.60732/f3bbbd36
title: CA-9_BB_training

description: Binning-binning configurations from CA-9 dataset used for training NNP_BB 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: 10.15468/dl.s998uk
title: Occurrence Download

description: A dataset containing 508 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Trimeresurus macrops Kramer, 1977"
 ]
}

 The dataset includes 508 records from 20 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050801-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/d16f9667
title: COHInPt_schaaf_2023

description: Training and simulation data from machine learning force field model applied to steps of the hydrogenation of carbon dioxide to methanol over an indium oxide catalyst, with and without platinum doping.
DOI: 10.60732/63c3da57
title: discrepencies_and_error_metrics_NPJ_2023_vacancy_re_testing_set

description: Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include a single migrating vacancy. 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: 10.60732/9a25df21
title: mlearn_Ni_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 Ni configurations
DOI: 10.15468/dl.u2v8qy
title: Occurrence Download

description: A dataset containing 1166 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lyonia villosa (Wall. ex C.B.Clarke) Hand.-Mazz."
 ]
}

 The dataset includes 1166 records from 38 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050804-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/941b9553
title: BA10-18

description: Dataset (DFT-10B) contains structures of the 10 binary alloys AgCu, AlFe, AlMg, AlNi, AlTi, CoNi, CuFe, CuNi, FeV, and NbNi. Each alloy system includes all possible unit cells with 1-8 atoms for face-centered cubic (fcc) and body-centered cubic (bcc) crystal types, and all possible unit cells with 2-8 atoms for the hexagonal close-packed (hcp) crystal type. This results in 631 fcc, 631 bcc, and 333 hcp structures, yielding 1595 x 10 = 15,950 unrelaxed structures in total. Lattice parameters for each crystal structure were set according to Vegard's law. Total energies were computed using DFT with projector-augmented wave (PAW) potentials within the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) as implemented in the Vienna Ab Initio Simulation Package (VASP). The k-point meshes for sampling the Brillouin zone were constructed using generalized regular grids.
DOI: 10.15468/dl.e696cb
title: Occurrence Download

description: A dataset containing 23 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maxburretia furtadoana J.Dransf."
 ]
}

 The dataset includes 23 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050803-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/ebb9ca58
title: H_nature_2022

description: Over 300,000 configurations in an expanded dataset of 19 hydrogen combustion reaction channels. Intrinsic reaction coordinate calculations (IRC) are combined with ab initio simulations (AIMD) and normal mode displacement (NM) calculations.
DOI: 10.15468/dl.4cn5hg
title: Occurrence Download

description: A dataset containing 291 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maianthemum formosanum (Hayata) LaFrankie"
 ]
}

 The dataset includes 291 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050802-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/e16c3975
title: mlearn_Si_test

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 Si configurations
DOI: 10.60732/f1e6e9fa
title: NEP_qHPF_test

description: The test set of a train and test set pair.The combined datasets comprise approximately 275 configurations of monolayer quasi-hexagonal-phase fullerene (qHPF) membrane used to train and test an NEP model.
DOI: 10.60732/f4d2f0b8
title: 23-Single-Element-DNPs_RSCDD_2023-Mg

description: Configurations of Mg 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: 10.60732/9d635e27
title: datasets_for_magnetic_MTP_NatSR2024_training

description: This dataset comprises a training dataset for magnetic multi-component machine-learning potentials for Fe-Al systems, including different concentrations of Fe and Al (Al concentrations from 0%-50%), with fully equilibrated and perturbed atomic positions, lattice vectors and magnetic moments represented.
DOI: 10.15468/dl.gcjx6g
title: Occurrence Download

description: A dataset containing 22 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macrosolen pseudoperfoliatus (Zoll. & Moritzi) Miq."
 ]
}

 The dataset includes 22 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050807-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/401689c1
title: JARVIS_TinNet_OH

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-OH 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: 10.15468/dl.s6q5b8
title: Occurrence Download

description: A dataset containing 85 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Meniocus aureus Fenzl"
 ]
}

 The dataset includes 85 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050806-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/8ecd90ee
title: C_Gardner_2022

description: Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.