cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.60732/f340d1d9
title: CGM-MLP_natcomm2023_screening_amorphous_carbon_train

description: 2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition 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(111) surface.
DOI: 10.60732/a90f7f6e
title: Nb_PRM2019

description: This dataset was designed to enable machine-learning of Nb 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: 10.60732/8e2d8e4c
title: LiSiPS_SSE_PBEsol

description: Approximately 2,300 configurations of Li10SiP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two LiSiPS datasets from this source. The other uses the PBE functional, rather than the PBEsol functional.
DOI: 10.60732/62c08514
title: Forces_are_not_enough

description: Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations.
DOI: 10.60732/c4492535
title: Au-PBE_MSMSE_2021

description: Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
DOI: 10.60732/af254882
title: ANI-Al_NC2021-train

description: Approximately 2800 configurations from a train dataset–one of a pair of train/test datasets of aluminum in crystal and melt phases, used for training and testing an ANI neural network model.
DOI: 10.15468/dl.sb4zdp
title: Occurrence Download

description: A dataset containing 103 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Meniocus meniocoides (Boiss.) Hadač & Chrtek"
 ]
}

 The dataset includes 103 records from 25 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050841-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/28c9171d
title: Chig-AIMD_random_val

description: Validation 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: 10.15468/dl.gzhkvu
title: Occurrence Download

description: A dataset containing 96 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lyperia violacea (Jaroscz) Benth."
 ]
}

 The dataset includes 96 records from 22 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050842-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/dcb4440a
title: HfO2_NPJ_2020

description: 6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model.
DOI: 10.60732/8dfc08c5
title: reduced-perovskite_and_oxidized-marokite_oxides

description: Dataset contains DFT calculations of oxygen-deficient perovskites from the Ca2Fe2O5-brownmillerite and Ca2Mn2O5 structures; and tunnel CaMn4O8, a derivative of the CaMn2O4-marokite with Ca vacancies. The dataset was produced to investigate the effects of oxygen introduction or Ca vacancy introduction in ternary transition metal oxides, as a means to assess potential new Ca-ion battery materials.
DOI: 10.15468/dl.63u4q3
title: Occurrence Download

description: A dataset containing 107 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macrosolen tricolor (Lecomte) Danser"
 ]
}

 The dataset includes 107 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050843-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/967596c1
title: JARVIS_CFID_OQMD

description: The JARVIS_CFID_OQMD dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Open Quantum Materials Database (OQMD), created to hold information about the electronic structure and stability of organic materials for the purpose of aiding in materials discovery. Calculations were performed at the DFT level of theory, using the PAW-PBE functional implemented by VASP. This dataset also includes classical force-field inspired descriptors (CFID) for each configuration. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
DOI: 10.60732/8e9bc5b0
title: Si_PRX_GAP

description: The original DFT training data for the general-purpose silicon interatomic potential described in the associated publication. The kinds of configuration that we include are chosen using intuition and past experience to guide what needs to be included to obtain good coverage pertaining to a range of properties.
DOI: 10.60732/5dce8a9a
title: WS22_o-hbdi

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: 10.15468/dl.tg5nya
title: Occurrence Download

description: A dataset containing 128 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Mazus caducifer Hance"
 ]
}

 The dataset includes 128 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050844-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.827hhm
title: Occurrence Download

description: A dataset containing 9 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia nanchuanica S.W.Liu"
 ]
}

 The dataset includes 9 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050846-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/906d79f3
title: NEP_qHPF_train

description: The train 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: 10.15468/dl.6n6vnh
title: Occurrence Download

description: A dataset containing 1290 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maianthemum henryi (Baker) LaFrankie"
 ]
}

 The dataset includes 1290 records from 34 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050845-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/82cb32aa
title: JARVIS_OQMD_no_CFID

description: The JARVIS_OQMD_no_CFID dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Open Quantum Materials Database (OQMD), created to hold information about the electronic structure and stability of organic materials for the purpose of aiding in materials discovery. Calculations were performed at the DFT level of theory, using the PAW-PBE functional implemented by VASP. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
DOI: 10.15468/dl.4nskm3
title: Occurrence Download

description: A dataset containing 4747 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Megascops nudipes (Daudin, 1800)"
 ]
}

 The dataset includes 4747 records from 28 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050847-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/16b96cbc
title: Co_dimer_JPCA_2022

description: 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/a8e05a1b
title: In2Se3_2D_DPGEN

description: Approximately 11,500 configurations of In2Se3, including monolayer (20-atom slab) and bulk (30-atom supercell) models.
DOI: 10.60732/1dbc6d0a
title: 3BPA_train_mixed

description: Training configurations with MD simulation performed at 300K, 600K and 1200K from 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/cfea7523
title: DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test

description: Succinic acid 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: 10.60732/5bc5a5cc
title: HME21_validation

description: The validation 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/c3b4e684
title: CGM-MLP_natcomm2023_Cu-C_deposition

description: Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cu 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: 10.60732/2744ff4e
title: AlNiCu_AIP_2020

description: This dataset is formed from two parts: single-species datasets for Al, Ni, and Cu from the NOMAD Encyclopedia and multi-species datasets that include Al, Ni and Cu from NOMAD Archive. Duplicates have been removed from NOMAD Encyclopedia data. For the multi-species data, only the last configuration steps for each NOMAD Archive record were used because the last configuration typically cooresponds with a fully relaxed configuration. In this dataset, the NOMAD unique reference access IDs are retained along with a subset of their meta information that includes whether the supplied configuration is from a converged calculation as well as the Density Functional Theory (DFT) code, version, and type of DFT functionals with the total potential energies. This dataset consists of 39.1% Al, 30.7% Ni, and 30.2% Cu and has 27,987 atomic environments in 3337 structures.
DOI: 10.15468/dl.hwr4ha
title: Occurrence Download

description: A dataset containing 42 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lysakia rostrata (Boiss. & Hohen.) Esmailbegi & Al-Shehbaz"
 ]
}

 The dataset includes 42 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050849-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/f74456fc
title: WS22_alanine

description: Configurations of alanine 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: 10.15468/dl.ab5xeq
title: Occurrence Download

description: A dataset containing 56 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Meniocus stylaris Boiss. & Balansa"
 ]
}

 The dataset includes 56 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050848-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/d2f86b68
title: Si-H-GAP_validation

description: A set of validation configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations served to augment the reference set as a final benchmark for NEP model performance.
DOI: 10.60732/55319022
title: DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_validation

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

description: A dataset containing 57 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macrosolen trigonus (Wight & Arn.) Tiegh."
 ]
}

 The dataset includes 57 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050850-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.18126/aw1n-3z96
title: Critical Assessment of Electronic Structure Descriptors for Predicting Perovskite Catalytic Properties
DOI: 10.60732/9903bf08
title: SIMPLE_NN_SiO2

description: 10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
DOI: 10.60732/4b1f8c83
title: WS22_urocanic

description: Configurations of urocanic 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: 10.60732/142b62c8
title: HO_LiMoNiTi_NPJCM_2020_bulk_water_validation

description: Validation 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: 10.15468/dl.y3sr7z
title: Occurrence Download

description: A dataset containing 29 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Mazus celsioides Hand.-Mazz."
 ]
}

 The dataset includes 29 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050852-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/c8fdee31
title: calcium_ferrites_as_cathodes_ca4fe9o17

description: Dataset for "Appraisal of calcium ferrites as cathodes for calcium rechargeable batteries: DFT, synthesis, characterization and electrochemistry of Ca4Fe9O17" created to explore Fe-based cathode materials for Ca-ion batteries. Structures include CaFe(2+n)O(4+n), where 0 &lt; n &lt; 3.
DOI: 10.60732/39dba9fb
title: water_ice_NEP_2023

description: The main part of the dataset consists of structures of liquid water at 300 K from first-principles molecular dynamics (FPMD) simulations using a hybrid density functional with dispersion corrections. The dataset is expanded to include nuclear quantum effects by adding structures from path-integral molecular dynamics (PIMD) simulations. The final dataset contains 814 structures of liquid water at different temperatures and pressures, water slab, and ice Ih and ice VIII. These systems cover a wide range of structural and dynamical properties of water and ice. This dataset builds on the dataset from Schran, et al (2020) https://doi.org/10.1063/5.0016004
DOI: 10.60732/0f9d02a8
title: WS22_acrolein

description: Configurations of acrolein 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: 10.15468/dl.3cfe9j
title: Occurrence Download

description: A dataset containing 117 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ligularia nelumbifolia (Bureau & Franch.) Hand.-Mazz."
 ]
}

 The dataset includes 117 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050853-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60732/3e23c305
title: CGM-MLP_natcomm2023_screening_amorphous_carbon_test

description: 493 structures available from the GAP-20 database, excluding any structures present in the training set. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition 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(111) surface.
DOI: 10.60732/acd42be9
title: datasets_for_magnetic_MTP_NatSR2024_verification

description: This is the verification dataset (see companion training dataset: datasets_for_magnetic_MTP_NatSR2024_training) used in training a magnetic multi-component machine-learning potential for Fe-Al systems. The configurations from the verification set include different levels of magnetic moment perturbation than configurations from the training set. For this reason, the authors refer to this dataset as a "verification set", rather than a "validation set".
DOI: 10.6084/m9.figshare.25476133
title: test-singletCode

description: data files used for plotting graphs for figures
DOI: 10.15468/dl.z4p4rw
title: Occurrence Download

description: A dataset containing 5732 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maianthemum japonicum (A.Gray) LaFrankie"
 ]
}

 The dataset includes 5732 records from 147 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050854-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.18126/myj4-0h48
title: Prediction of mechanical properties of biomedical magnesium alloys based on ensemble machine learning
DOI: 10.6084/m9.figshare.25476133.v2
title: test-singletCode

description: data files used for plotting graphs for figures
DOI: 10.6084/m9.figshare.25476133.v1
title: test-singletCode

description: data files used for plotting graphs for figures
DOI: 10.60732/5209eb00
title: ANI-2x-wB97MV-def2TZVPP

description: ANI-2x-wB97MV-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated at the WB97MV level of theory using the def2TZVPP basis set. Configuration sets are divided by number of atoms per structure.
DOI: 10.60732/f5cc2a19
title: 23-Single-Element-DNPs_RSCDD_2023-Li

description: Configurations of Li 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: 10.60732/397ba16b
title: 3BPA_test_1200K

description: Test configurations with MD simulations performed at 1200K 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.