cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.60732/1ec0df98
title: 23-Single-Element-DNPs_RSCDD_2023-Os

description: Configurations of Os 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.9ahusn
title: Occurrence Download

description: A dataset containing 5 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia latipes S.W.Liu"
 ]
}

 The dataset includes 5 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050743-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/f87a64e4
title: ABC2D6-16_PRL_2018

description: Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
DOI: 10.60732/c741fb0f
title: NVNMD_GeTe

description: Approximately 5,000 configurations of GeTe used in training of a non-von Neumann multiplication-less DNN model.
DOI: 10.60732/5d2a1ceb
title: NENCI-2021

description: NENCI-2021 is a database of approximately 8000 benchmark Non-Equilibirum Non-Covalent Interaction (NENCI) energies performed on molecular dimers;intermolecular complexes of biological and chemical relevance with a particular emphasis on close intermolecular contacts. Based on dimersfrom the S101 database.
DOI: 10.60732/9d48595f
title: W_LML-retrain_bulk_MD_test

description: Test set from W_LML-retrain dataset, containing bulk tungsten calculations. The W_LML-retrain dataset contains DFT calculations used in testing a linear-in-descriptor machine learning potential that accounts for dislocation-defect interactions in tungsten. Density functional simulations were performed using VASP. The PBE generalised gradient approximation was used to describe effects of electron exchange and correlation together with a projector augmented wave (PAW) basis set with a cut-off energy of 550 eV. Occupancies were smeared with a Methfessel-Paxton scheme of order one with a 0.1 eV smearing width. The Brillouin zone was sampled with a Monkhorst-Pack k-point grid for the 2D cluster simulations periodic along the dislocation line and a single k-point was used for the calculations with 3D spherical QM regions. The values of these parameters were chosen after a series of convergence tests on forces with a tolerance of a few meV/Å.
DOI: 10.60732/03896523
title: LiTiO_Science_2020

description: This dataset contains configurations of lithium titanate from the publication Kinetic Pathways of ionic transport in fast-charging lithium titanate. In order to understand the origin of various EELS (electron energy-loss spectroscopy) spectra features, EELS spectra were simulated using the Vienna Ab initio Simulation (VASP) package. For a specific Li in a given configuration, this is done by calculating the DOS and integrated DOS considering a Li core-hole on the position of the specific Li and calculating the EELS based on the DOS. The minimum energy paths (MEP) and migration energy of Li were calculated in various compositions, including Li4Ti5O12 with an additional Li carrier, Li5Ti5O12 with an additional Li carrier, and Li7Ti5O12 with a Li vacancy carrier.
DOI: 10.60732/1058e01c
title: CuPd_CMS2019

description: This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) structures for which the MTP had to perform extrapolation were passed to DFT to be re-computed, 3) the MTP was retrained, including the structures that were re-computed with DFT, 4) steps 1-3 were repeated until the MTP no longer extrapolated on any of the original candidate structures. The original candidate structures for this dataset included 40,000 unrelaxed configurations with BCC, FCC, and HCP lattices.
DOI: 10.15468/dl.kvexnn
title: Occurrence Download

description: A dataset containing 1134 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lygodium reticulatum Schkuhr"
 ]
}

 The dataset includes 1134 records from 66 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050745-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/00dc545a
title: MoNbTaVW_PRB2021

description: This dataset was originally designed to fit a GAP model for the Mo-Nb-Ta-V-W quinary system that was used to study segregation and defects in the body-centered-cubic refractory high-entropy alloy MoNbTaVW.
DOI: 10.60732/e3efb796
title: DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_train

description: Succinic acid 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: 10.15468/dl.bzfyz3
title: Occurrence Download

description: A dataset containing 47 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Mauloutchia coriacea Capuron"
 ]
}

 The dataset includes 47 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050746-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/8f44aef0
title: WS22_urea

description: Configurations of urea 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: 10.60732/029be1b1
title: GFN-xTB_JCIM_2021

description: 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.
DOI: 10.60732/b03a4349
title: BOTnet_ACAC_2022_Dihedral_scan

description: Dihedral scan about one of the C-C bonds of the conjugated system. 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: 10.60732/49b97320
title: 23-Single-Element-DNPs_RSCDD_2023-Pt

description: Configurations of Pt 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: 10.60732/2060021e
title: DP-GEN_Cu

description: Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
DOI: 10.60732/23c88dd7
title: UNEP-v1_2023

description: This dataset contains training data for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD. Included are 16 separate configuration sets for individual elemental metals, as well as their 120 unique pairs.
DOI: 10.60732/c2bee5fa
title: Silica_NPJCM_2022

description: This dataset was created for the purpose of training an MLIP for silica (SiO2). For initial DFT computations, GPAW (in combination with ASE) was used with LDA, PBE and PBEsol functionals; and VASP with the SCAN functional. All calculations used the projector augmented-wave method. After comparison, it was found that SCAN performed best, and all values were recalculated using SCAN. An energy cut-off of 900 eV and a k-spacing of 0.23 Å-1 were used.
DOI: 10.60732/1c4b1e1c
title: 3BPA_test_dih_beta150

description: Test configurations with fixed value for dihedral beta in alpha-gamma plane of 150 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
DOI: 10.60732/1c1bf708
title: HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_train

description: Training configurations of Li8Mo2Ni7Ti7O32 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/d2b06d5a
title: JARVIS_SNUMAT

description: The JARVIS_SNUMAT dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains band gap data for &gt;10,000 materials, computed using a hybrid functional and considering the stable magnetic ordering. Structure relaxation and band edges are obtained using the PBE XC functional; band gap energy is subsequently obtained using the HSE06 hybrid functional. Optical and fundamental band gap energies are included. Some gap energies are recalculated by including spin-orbit coupling. These are noted in the band gap metadata as "SOC=true". JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
DOI: 10.60732/46681ef7
title: JARVIS_Materials_Project_84K

description: The JARVIS_Materials_Project_84K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains 84,000 configurations of 3D materials from the Materials Project database. JARVIS is a set of tools and datasets built to meet current materials design challenges.
DOI: 10.60732/9abdf618
title: ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021

description: Dataset for "Interplay between ferroelectricity and metallicity in BaTiO3", exploring properties of ferroelectric barium titanate (BaTiO3), including the effects of electron and hole doping. Includes configuration sets for unit cells and supercells of BaTiO3.
DOI: 10.60732/a1ccb643
title: COLL_validation

description: Validation set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections
DOI: 10.60732/3e9ff0b1
title: JARVIS_AGRA_CO

description: The JARVIS_AGRA_CO dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the CO2 reduction reaction (CO2RR) dataset from Chen 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. JARVIS is a set of tools and datasets built to meet current materials design challenges.
DOI: 10.60732/b53c02ad
title: sGDML_Malonaldehyde_ccsdt_NC2018_train

description: The train set of a train/test pair from the malonaldehyde 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: 10.60732/ee630a62
title: aC_JCP_2023_train

description: Test split from the 216-atom amorphous portion of the aC_JCP_2023 dataset. The amorphous carbon dataset was generated using ab initio calculations with VASP software. We utilized the LDA exchange-correlation functional and the PAW potential for carbon. Melt-quench simulations were performed to create amorphous and liquid-state structures. A simple cubic lattice of 216 carbon atoms was chosen as the initial state. Simulations were conducted at densities of 1.5, 1.7, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 to produce a variety of structures. The NVT ensemble was employed for all melt-quench simulations, and the density was adjusted by modifying the size of the simulation cell. A time step of 1 fs was used for the simulations. For all densities, only the Γ points were sampled in the k-space. To increase structural diversity, six independent simulations were performed.In the melt-quench simulations, the temperature was raised from 300 K to 9000 K over 2 ps to melt carbon. Equilibrium molecular dynamics (MD) was conducted at 9000 K for 3 ps to create a liquid state, followed by a decrease in temperature to 5000 K over 2 ps, with the system equilibrating at that temperature for 2 ps. Finally, the temperature was lowered from 5000 K to 300 K over 2 ps to generate an amorphous structure.During the melt-quench simulation, 30 snapshots were taken from the equilibrium MD trajectory at 9000 K, 100 from the cooling process between 9000 and 5000 K, 25 from the equilibrium MD trajectory at 5000 K, and 100 from the cooling process between 5000 and 300 K. This yielded a total of 16,830 data points.Data for diamond structures containing 216 atoms at densities of 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 were also prepared. Further data on the diamond structure were obtained from 80 snapshots taken from the 2 ps equilibrium MD trajectory at 300 K, resulting in 560 data points.To validate predictions for larger structures, we generated data for 512-atom systems using the same procedure as for the 216-atom systems. A single simulation was conducted for each density. The number of data points was 2,805 for amorphous and liquid states
DOI: 10.15468/dl.u9764q
title: Occurrence Download

description: A dataset containing 22 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia leveillei (Vaniot) Hand.-Mazz."
 ]
}

 The dataset includes 22 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050748-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7cbec9
title: Occurrence Download

description: A dataset containing 1928 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macrosolen cochinchinensis (Lour.) Tiegh."
 ]
}

 The dataset includes 1928 records from 55 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050747-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/67cd629a
title: JARVIS_QMOF

description: The JARVIS_QMOF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Quantum Metal-Organic Frameworks (QMOF) dataset, comprising quantum-chemical properties for &gt;14,000 experimentally synthesized MOFs. QMOF contains "DFT-ready" data: filtered to remove omitted, overlapping, unbonded or deleted atoms, along with other kinds of problematic structures commented on in the literature. Data were generated via high-throughput DFT workflow, at the PBE-D3(BJ) level of theory using VASP software. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
DOI: 10.60732/de02dca3
title: DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test

description: Benzene test 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: 10.60732/999055f6
title: QM-22

description: Includes CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
DOI: 10.60732/b82731e4
title: GDB_9_nature_2014

description: 133,855 configurations of stable small organic molecules composed of CHONF. A subset of GDB-17, with calculations of energies, dipole moment, polarizability and enthalpy. Calculations performed at B3LYP/6-31G(2df,p) level of theory.
DOI: 10.60732/41115bd2
title: MTPu_2023

description: A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure.
DOI: 10.60732/e25bae2e
title: CGM-MLP_natcomm2023_Cr-C_deposition

description: Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cr 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/c712b78a
title: Cu_FHI-aims_NPJCM_2021

description: Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
DOI: 10.15468/dl.8d3qa4
title: Occurrence Download

description: A dataset containing 32 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Mauloutchia echinocarpa Capuron ex Sauquet"
 ]
}

 The dataset includes 32 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050749-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/8fb1d4c7
title: QM7b_AlphaML

description: Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
DOI: 10.60732/722bcab6
title: OC22-IS2RE-Train

description: Training configurations for the initial structure to relaxed total energy (IS2RE) task 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: 10.5066/p1mua57v
title: Digital Data for Land and climate change in Mexico and Texas reveals small effects on migratory habitat of monarch butterflies (Danaus plexippus).

description: The decline of the iconic monarch butterfly in North America has motivated research on the impacts of land use and land cover (LULC) change and climate variability on monarch habitat and population dynamics. We investigated spring and fall trends in LULC, milkweed and nectar resources over a 20-year period, and ~30 years of climate variables in Mexico and Texas, a key region supporting spring and fall migration during monarchs annual life cycle. We estimated a 2.9% decline in milkweed in Texas, but little to no change in Mexico. Fall and spring nectar resources declined <1% in both countries. Vegetation greenness increased in both the fall and spring in Mexico while the other climate variables, for both countries, did not. Monarch habitat in Mexico and Texas appears relatively more intact than in other parts of their range, particularly the midwestern agricultural landscapes of the US. Given the relatively modest observed changes, it seems unlikely that habitat loss (quantity and quality) in Mexico and Texas has caused large declines in population size or survival during migration.
DOI: 10.60732/49de06ae
title: mlearn_Cu_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 Cu configurations
DOI: 10.15468/dl.ghz9cr
title: Occurrence Download

description: A dataset containing 685 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lygodium salicifolium C.Presl"
 ]
}

 The dataset includes 685 records from 49 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050750-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/6b905ba8
title: DFT_polymorphs_PNAS_2022_PBE_TS_benzene_train

description: Benzene 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: 10.60732/6fd38e1f
title: NNP-Ga2O3

description: 9,200 configurations of beta-Ga2O3, including two configuration sets. One contains DFT data for 8400 configurations simulated between temperatures of 50K - 600K. The second contains configurations with 0K simulation temperature.
DOI: 10.60732/c5e37779
title: CHON_JCP_2020

description: This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.