cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.60732/bd646241
title: xxMD-DFT_validation

description: Validation dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules. This dataset challenges existing Neural Force Field (NFF) models with broader nuclear configuration spaces that span reactant, transition state, product, and conical intersection regions, making it more chemically representative than its contemporaries. xxMD is divided into two datasets, each with corresponding train, test and validation splits. xxMD-CASSCF contains calculations generated using state-averaged complete active state self-consistent field (SA-CASSCF) electronic theory. xxMD-DFT contains recalculated single-point spin-polarized (unrestricted) DFT values.
DOI: 10.60732/1edbb6e0
title: QM9x

description: Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with the ωB97X functional and 6-31G(d) basis set. Recalculating the energy and forces causes a slight shift of the potential energy surface, which results in forces acting on most configurations in the dataset. The data was generated by running Nudged Elastic Band (NEB) calculations with DFT on 10k reactions while saving intermediate calculations. QM9x is used as a benchmarking and comparison dataset for the dataset Transition1x.
DOI: 10.6084/m9.figshare.25504963
title: Monograph Data

description: These data were used in research to evaluate the accuracy of selectivity estimation in multiway spatial joins. Five queries were executed, each consisting of ten real datasets.
DOI: 10.6084/m9.figshare.25504963.v1
title: Monograph Data

description: These data were used in research to evaluate the accuracy of selectivity estimation in multiway spatial joins. Five queries were executed, each consisting of ten real datasets.
DOI: 10.15468/dl.6gej8d
title: Occurrence Download

description: A dataset containing 291 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Mauranthemum decipiens (Pomel) Vogt & Oberpr."
 ]
}

 The dataset includes 291 records from 34 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050772-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/3c5c6e72
title: HEA25S_high_entropy_alloys

description: Dataset from "Surface segregation in high-entropy alloys from alchemical machine learning: dataset HEA25S". Includes 10000 bulk HEA structures (Dataset O), 2640 HEA surface slabs (Dataset A), together with 1000 bulk and 1000 surface slabs snapshots from the molecular dynamics (MD) runs (Datasets B and C), and 500 MD snapshots of the 25 elements Cantor-style alloy surface slabs. These splits, along with their respective train, test, and validation splits, are included as configuration sets.
DOI: 10.15468/dl.aa8946
title: Occurrence Download

description: A dataset containing 28 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia longifolia Hand.-Mazz."
 ]
}

 The dataset includes 28 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050771-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/fce214af
title: MD22_double_walled_nanotube

description: Dataset containing MD trajectories of the double-walled nanotube supramolecule 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: 10.15468/dl.srb6hg
title: Occurrence Download

description: A dataset containing 24 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lyonia chapaensis (Dop) Merr."
 ]
}

 The dataset includes 24 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050773-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/c254fdb2
title: sGDML_Ethanol_ccsdt_NC2018_train

description: The train set of a train/test pair from the ethanol 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-pVTZ was used for ethanol. All calculations were performed with the Psi4 software suite.
DOI: 10.60732/37f5fcea
title: JARVIS_Polymer-Genome

description: The JARVIS-Polymer-Genome dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Polymer Genome dataset, as created for the linked publication (Huan, T., Mannodi-Kanakkithodi, A., Kim, C. et al.). Structures were curated from existing sources and the original authors' works, removing redundant, identical structures before calculations, and removing redundant datapoints after calculations were performed. Band gap energies were calculated using two different DFT functionals: rPW86 and HSE06; atomization energy was calculated using rPW86. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
DOI: 10.60732/e0a72dd8
title: 23-Single-Element-DNPs_RSCDD_2023-Cu

description: Configurations of Cu 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: 10.60732/0c188beb
title: OC20_IS2RES_train

description: Configurations for the initial structure to relaxed energy (IS2RE) and initial structure to relaxed structure (IS2RS) tasks of Open Catalyst 2020 (OC20). Dataset corresponds to the "All IS2RE/S training data split under the "Relaxation Trajectories" section of the Open Catalyst Project GitHub page.
DOI: 10.60732/81a7ca9e
title: discrepencies_and_error_metrics_NPJ_2023_interstitial_re_testing_set

description: Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include an interstitial. 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: 10.60732/03312bdd
title: LiGePS_SSE_PBEsol

description: Approximately 2,800 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two LiGePS datasets from this source. The other uses the PBE functional, rather than the PBEsol functional.
DOI: 10.15468/dl.5u3v68
title: Occurrence Download

description: A dataset containing 25 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macrosolen globosus (Roxb.) Tiegh."
 ]
}

 The dataset includes 25 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050775-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/83a90e9c
title: SAIT_semiconductors_ACS_2023_HfO_out-of-domain

description: Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO 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: 10.60732/16af950e
title: doped_CsPbI3_energetics_train_validate

description: The training + validation set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on the structural stability of inorganic lead halide perovskite CsPbI3. CsPbI3 undergoes a direct to indirect band-gap phase transition at room temperature. The dataset contains configurations of CsPbI3 with low levels of Cd and Zn, which were used to train a GNN model to predict the energetics of structures with higher levels of substitutions.
DOI: 10.60732/07315f04
title: Co_dimer_JPCA_2022_train

description: Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ &lt; 10 meV.
DOI: 10.60732/59585f0a
title: Si_Al_Ti_Seko_PRB_2019_test

description: Training sets from Si_Al_Ti_Seko_PRB_2019. This dataset is compiled of 10,000 selected structures from the ICSD, divided into training and test sets. The dataset was generated for the purpose of training a MLIP with introduced high-order linearly independent rotational invariants up to the sixth order based on spherical harmonics. DFT calculations were carried out with VASP using the PBE cross-correlation functional and an energy cutoff of 400 eV.
DOI: 10.60732/fac841ac
title: Chig-AIMD_random_train

description: Training configurations from the 'random' 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: 10.60732/7b56ca82
title: AlNiTi_CMS_2019

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 about 375,000 binary and ternary structures, enumerating all possible unit cells with different symmetries (BCC, FCC, and HCP) and different number of atoms.
DOI: 10.60732/e7100354
title: SAIT_semiconductors_ACS_2023_HfO_test

description: Test configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO 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/ec7bfb65
title: Chig-AIMD_random_test

description: Test configurations from the 'random' 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: 10.60732/cea2a8c1
title: xxMD-CASSCF_validation

description: Validation dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules. This dataset challenges existing Neural Force Field (NFF) models with broader nuclear configuration spaces that span reactant, transition state, product, and conical intersection regions, making it more chemically representative than its contemporaries. xxMD is divided into two datasets, each with corresponding train, test and validation splits. xxMD-CASSCF contains calculations generated using state-averaged complete active state self-consistent field (SA-CASSCF) electronic theory. xxMD-DFT contains recalculated single-point spin-polarized (unrestricted) DFT values.
DOI: 10.60732/1e359db4
title: BOTnet_ACAC_2022_isolated

description: Energies of the isolated atoms evalauted at the reference DFT settings. 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: 10.15468/dl.q6msmj
title: Occurrence Download

description: A dataset containing 11 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia longihastata Hand.-Mazz."
 ]
}

 The dataset includes 11 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050777-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.vqgprb
title: Occurrence Download

description: A dataset containing 22 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Mauranthemum gaetulum (Batt.) Vogt & Oberpr."
 ]
}

 The dataset includes 22 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050776-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/9e9e5b29
title: JARVIS_QE_TB

description: The QE-TB dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations generated in Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges.
DOI: 10.60732/717087e2
title: mbGDML_maldonado_2023

description: Configurations of water, acetonitrile and methanol, simulated with ASE and modeled using a variety of software and methods: GAP, SchNet, GDML, ORCA and mbGDML. Forces and potential energy included; metadata includes kinetic energy and velocities.
DOI: 10.60732/c88b64a0
title: DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test

description: Benzene test 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: 10.15468/dl.yuezpz
title: Occurrence Download

description: A dataset containing 57 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lyonia compta (W.W.Sm. & Jeffrey) Hand.-Mazz."
 ]
}

 The dataset includes 57 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050778-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/37c76fa8
title: GST_GAP_22_extended

description: The extended training dataset for GST_GAP_22, calculated using the PBEsol functional. New configurations, simulated under external electric fields, were labelled with DFT and added to the original reference database 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: 10.60732/52a54ab9
title: sGDML_Toluene_ccsdt_NC2018_test

description: The test 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.p736bq
title: Occurrence Download

description: A dataset containing 46 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macrosolen macrophyllus (Korth.) Miq."
 ]
}

 The dataset includes 46 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050779-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/fe28ef5e
title: FitSNAP_Fe_NPJ_2021

description: About 2,500 configurations of alpha-Fe used in the training and testing of a ML model with the goal of building magneto-elastic machine-learning interatomic potentials for large-scale spin-lattice dynamics simulations.
DOI: 10.60732/186c10bf
title: SAIT_semiconductors_ACS_2023_HfO_raw

description: Structures from the SAIT_semiconductors_ACS_2023_HfO dataset, separated into crystal, out-of-domain, and random (generated by randomly distributing 32 Hf and 64 O atoms within the unit cells of the HfO2 crystals) configuration sets. This dataset contains HfO 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/c2471ffc
title: mlearn_Si_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 Si configurations
DOI: 10.15468/dl.h85ztw
title: Occurrence Download

description: A dataset containing 18 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-83.97265 8.78188,-83.39015 8.78188,-83.39015 9.4421,-83.97265 9.4421,-83.97265 8.78188))",
 "HasGeospatialIssue is false",
 "TaxonKey is Amaurolimnas concolor (Gosse, 1847)"
 ]
}

 The dataset includes 18 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050780-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/cf8c3842
title: 3BPA_test_600K

description: Test configurations with MD simulations performed at 600K from 3BPA, 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: 10.60732/3e801453
title: MD22_AT_AT

description: Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
DOI: 10.60732/d28a2c1d
title: DAS_MLIP_CoSb_MgSb

description: Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomic potentials (MLIP).
DOI: 10.60732/2e72b273
title: OC22-S2EF-Validation-in-domain

description: In-domain validation configurations for the structure to total energy and forces (S2EF) 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: 10.60732/8e7f6d7c
title: xxMD-DFT_train

description: Training dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules. This dataset challenges existing Neural Force Field (NFF) models with broader nuclear configuration spaces that span reactant, transition state, product, and conical intersection regions, making it more chemically representative than its contemporaries. xxMD is divided into two datasets, each with corresponding train, test and validation splits. xxMD-CASSCF contains calculations generated using state-averaged complete active state self-consistent field (SA-CASSCF) electronic theory. xxMD-DFT contains recalculated single-point spin-polarized (unrestricted) DFT values.
DOI: 10.60732/81faec41
title: JARVIS_TinNet_N

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-N 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 {100}-terminated Pt-based bimetallic surfaces doped with a third element. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.