cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.24435/materialscloud:3d-j9
title: Kapitza stabilization of quantum critical order

description: Dynamical perturbations modify the states of classical systems in surprising ways and give rise to important applications in science and technology. For example, Floquet engineering exploits the possibility of band formation in the frequency domain when a strong, periodic variation is imposed on parameters such as spring constants. We describe here Kapitza engineering, where a drive field oscillating at a frequency much higher than the characteristic frequencies for the linear response of a system changes the potential energy surface so much that maxima found at equilibrium become local minima, in precise analogy to the celebrated Kapitza pendulum where the unstable inverted configuration, with the mass above rather than below the fulcrum, actually becomes stable. Our starting point is a quantum field theory of the Ginzburg-Devonshire type, suitable for many condensed matter systems, including particularly ferroelectrics and quantum paralectrics such as the common substrate (for oxide electronics) strontium titanate (STO). We show that an off-resonance oscillatory electric field generated by a laser-driven THz source can induce ferroelectric order in the quantum-critical limit. Heating effects are estimated to be manageable using pulsed radiation; "hidden" radiation-induced order can persist to low temperatures without further pumping due to stabilization by strain. We estimate the Ginzburg-Devonshire free-energy coefficients in STO using density functional theory (DFT) and the stochastic self-consistent harmonic approximation accelerated by a machine learned force field. Although we find that STO is not an optimal choice for Kapitza stabilization, we show that scanning for further candidate materials can be performed at the computationally convenient density functional theory level. We suggest second-harmonic-generation, soft-mode-spectroscopy, and X-ray-diffraction experiments to characterize the induced order.

This Materials Cloud entry contains the DFT calculations, the force field and results from SSCHA calculations used in the article.
DOI: 10.24435/materialscloud:mr-wf
title: Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes

description: We present a sulfur K-edge X-ray absorption near-edge structure (XANES) database of 18 crystalline and 48 amorphous Lithium-Phosphorous-Sulfur (LPS) compounds. The database contains a total of 2681 XANES spectra of symmetrically inequivalent absorbing S sites. Structures were taken from Materials Cloud entry 2022.17 (archive.materialscloud.org/record/2022.17) and were originally generated by systematically removing Li, P and S atoms from known crystal structures using an evolutionary algorithm and an artificial neural network based interatomic potential. The details of this procedure can be found in Guo et al. (see references below). From this data set, low-energy structures were selected for spectral simulations. The excited electron and core hole method as implemented in VASP 6.2.1 was used to compute the XANES spectra for each symmetrically inequivalent Sulfur atom. The details of the VASP simulations can be found in the associated manuscript.
DOI: 10.24435/materialscloud:1j-86
title: Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles

description: Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, thermal expansion (TE), heat capacity, bulk modulus and its pressure derivative. For the former, we employed the state-of-the-art ab initio Boltzmann Transport Equation formalism, and we calculated the effect of TE. In accordance with previous work, we show that SOC improves the description of the phonon dispersion and the resistivity. We argue that this is caused by a joint mutual effect of an increase in the electronic nesting and an increase in the electron-phonon coupling. Interestingly, including TE incorporates non-linearity into the resistivity at high temperatures, whose magnitude depends on whether SOC is included or not. We suggest that mechanisms beyond the quasi-harmonic approximation should be considered to get a better description of Pb with SOC at high temperatures.
DOI: 10.24435/materialscloud:x3-88
title: Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles

description: Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, thermal expansion (TE), heat capacity, bulk modulus and its pressure derivative. For the former, we employed the state-of-the-art ab initio Boltzmann Transport Equation formalism, and we calculated the effect of TE. In accordance with previous work, we show that SOC improves the description of the phonon dispersion and the resistivity. We argue that this is caused by a joint mutual effect of an increase in the electronic nesting and an increase in the electron-phonon coupling. Interestingly, including TE incorporates non-linearity into the resistivity at high temperatures, whose magnitude depends on whether SOC is included or not. We suggest that mechanisms beyond the quasi-harmonic approximation should be considered to get a better description of Pb with SOC at high temperatures.
DOI: 10.24435/materialscloud:36-ff
title: Predicting hot-electron free energies from ground-state data

description: Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that is important in metals, and essential to the description of warm dense matter. An accurate physical description of these effects requires that the nuclei move on a temperature-dependent electronic free energy. We propose a method to obtain machine-learning predictions of this free energy at an arbitrary electron temperature using exclusively training data from ground-state calculations, avoiding the need to train temperature-dependent potentials, and benchmark it on metallic liquid hydrogen at the conditions of the core of gas giants and brown dwarfs. This Letter demonstrates the advantages of hybrid schemes that use physical consideration to combine machine-learning predictions, providing a blueprint for the development of similar approaches that extend the reach of atomistic modeling by removing the barrier between physics and data-driven methodologies.

This record contains the raw outputs of the DFT calculations done on the training set. These files are denoted by the "training set folder #*" description. The record also contains a minimal working example showing the ML workflow for training the data and how to run the MD simulations. We include the training data in the format of XYZ files for the structures and NumPy arrays for the DFT energies, forces and DOS. We also provide a Chemiscope visualisation file of the training set.
DOI: 10.24435/materialscloud:ge-p0
title: Predicting hot-electron free energies from ground-state data

description: Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that is important in metals, and essential to the description of warm dense matter. An accurate physical description of these effects requires that the nuclei move on a temperature-dependent electronic free energy. We propose a method to obtain machine-learning predictions of this free energy at an arbitrary electron temperature using exclusively training data from ground-state calculations, avoiding the need to train temperature-dependent potentials, and benchmark it on metallic liquid hydrogen at the conditions of the core of gas giants and brown dwarfs. This Letter demonstrates the advantages of hybrid schemes that use physical consideration to combine machine-learning predictions, providing a blueprint for the development of similar approaches that extend the reach of atomistic modeling by removing the barrier between physics and data-driven methodologies.

This record contains the raw outputs of the DFT calculations done on the training set. These files are denoted by the "training set folder #*" description. The record also contains a minimal working example showing the ML workflow for training the data and how to run the MD simulations. We include the training data in the format of XYZ files for the structures and NumPy arrays for the DFT energies, forces and DOS. We also provide a Chemiscope visualisation file of the training set.
DOI: 10.24435/materialscloud:2k-cy
title: DFT data for giant hardening response in AlMgZn(Cu) alloys

description: AiiDA calculations for the publication Giant hardening response in AlMgZn(Cu) alloys. This study presents a thermomechanical processing concept which is capable of exploiting the full indus- trial application potential of recently introduced AlMgZn(Cu) alloys. The beneficial linkage of alloy design and processing allows not only to satisfy the long-standing trade-off between high mechanical strength in use and good formability during processing but also addresses the need for economically feasible processing times. After an only 3-hour short pre-aging treatment at 100 °C, the two investigated alloys, based on commercial EN AW-5182 and modified with additions of Zn and Zn + Cu respectively, show high formability due to increased work-hardening. Then, these alloys exhibit a giant hardening response of up to 184 MPa to reach a yield strength of 410 MPa after a 20-minute short final heat treatment at 185 °C, i.e. paint-baking. This rapid hardening response strongly depends on the number density, size distribution and constitution of precursors acting as preferential nucleation sites for T-phase precursor precipitation during the final high-temperature aging treatment and is significantly increased by the addition of Cu. Minor deformation (2%) after pre-aging and before final heat treatment further enhances the development of hardening precipitates additionally by activating dislocation-supported nucleation and growth. Tensile testing, quantitative and analytical electron-microscopy methods, atom probe analysis and DFT calculations were used to characterize the alloys investigated in this work over the thermomechanical processing route. The influence of pre-strain on the hardening response and the role of Cu additions in early-stage cluster nucleation are discussed in detail and supported by in-situ STEM experiments and first-principles calculations.
DOI: 10.15468/dl.fkfzvt
title: Occurrence Download

description: A dataset containing 833524 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Repatriated is TRUE",
 "Country is Norway"
 ]
}

 The dataset includes 833524 records from 948 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006898-190918142434337/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rsvrws
title: Occurrence Download

description: A dataset containing 47644 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Fusarium Link, 1809"
 ]
}

 The dataset includes 47644 records from 182 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0272880-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.haacnf
title: Occurrence Download

description: A dataset containing 114 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Flaveria anomala B.L.Rob."
 ]
}

 The dataset includes 114 records from 22 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009771-160311141623029/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mhqc3v
title: Occurrence Download

description: A dataset containing 73 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Cremanthodium nepalense Kitam."
 ]
}

 The dataset includes 73 records from 12 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011646-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.htv339
title: Occurrence Download

description: A dataset containing 20252 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Autographa bractea (Denis & Schiffermüller), 1775)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Human Observation, Observation, Specimen)",
 "Year is greater than 1945"
 ]
}

 The dataset includes 20252 records from 116 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0278287-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qbcjpt
title: Occurrence Download

description: A dataset containing 104 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Spinifex littoreus (Burm.f.) Merr.",
 "Country is Chinese Taipei",
 "HasCoordinate is true"
 ]
}

 The dataset includes 104 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009771-160822134323880/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.tqa9jn
title: Occurrence Download

description: A dataset containing 43 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Cryptocarya membranacea Thwaites"
 ]
}

 The dataset includes 43 records from 14 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011653-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.nmy3dy
title: Occurrence Download

description: A dataset containing 12087 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Xanthoria elegans (Link) Th.Fr."
 ]
}

 The dataset includes 12087 records from 197 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0290003-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wrmp89
title: Occurrence Download

description: A dataset containing 11362 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Abies pinsapo Boiss.",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 11362 records from 113 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0068413-231120084113126/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ze9wha
title: Occurrence Download

description: A dataset containing 1175 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Quercus lobata Née",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 1175 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009771-160910150852091/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xzujty
title: Occurrence Download

description: A dataset containing 68 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Colombia",
 "TaxonKey is Dermanura gnoma (Handley, 1987)"
 ]
}

 The dataset includes 68 records from 12 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0079862-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.z5fgzn
title: Occurrence Download

description: A dataset containing 2302468 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is one of (Asia, Europe, South America, North America, Oceania, Africa)",
 "Country is one of (China, United States of America, Canada, Russian Federation, Japan, India, Viet Nam, Cuba, Macao, Hong Kong, Chinese Taipei, Mexico)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "IucnRedListCategory is one of (EX, EW, CR, EN, VU, NT, LC, DD, NE)",
 "OccurrenceStatus is Present",
 "TaxonKey is Mollusca"
 ]
}

 The dataset includes 2302468 records from 509 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032879-231120084113126/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5kg8cm
title: Occurrence Download

description: A dataset containing 326 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Echis coloratus Günther, 1878"
 ]
}

 The dataset includes 326 records from 25 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0260811-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9jcdmu
title: Occurrence Download

description: A dataset containing 826 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Halogeton sativus (L.) Moq."
 ]
}

 The dataset includes 826 records from 61 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0237182-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.sjk38w
title: Occurrence Download

description: A dataset containing 349 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Halophila australis Doty & B.C.Stone"
 ]
}

 The dataset includes 349 records from 17 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0237192-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.v9fbk7
title: Occurrence Download

description: A dataset containing 916 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Crataegus oxyacantha Thuill.",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 916 records from 22 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0181108-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.x3my46
title: Occurrence Download

description: A dataset containing 9 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Monotagma remotum Hagberg, R.Erikss. & H.Kenn."
 ]
}

 The dataset includes 9 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0043207-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.bb8jyb
title: Occurrence Download

description: A dataset containing 1795 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Crataegus azarolus L.",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "Year 1990-2020"
 ]
}

 The dataset includes 1795 records from 73 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0260803-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.sjt6ms
title: Occurrence Download

description: A dataset containing 2124588 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "Country is South Africa",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 2124588 records from 683 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0260795-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wbkrdm
title: Occurrence Download

description: A dataset containing 14442 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Long-term monitoring of mammal communities in the Peneda-Gerês National Park using camera trap data"
 ]
}

 The dataset includes 14442 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0238229-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.su3rd5
title: Occurrence Download

description: A dataset containing 1221 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Colocasia esculenta (L.) Schott"
 ]
}

 The dataset includes 1221 records from 159 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0280044-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.kwgdb2
title: Occurrence Download

description: A dataset containing 30759 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Colombia",
 "Geometry POLYGON((-77.18627 7.5306,-75.31048 7.5306,-75.31048 9.31119,-77.18627 9.31119,-77.18627 7.5306))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 30759 records from 102 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0238241-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2sbhpu
title: Occurrence Download

description: A dataset containing 947 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Colombia",
 "TaxonKey is Holcosus Cope, 1862"
 ]
}

 The dataset includes 947 records from 77 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0111206-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.doioom
title: Occurrence Download

description: A dataset containing 7 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Uganda",
 "TaxonKey is Ptychadena oxyrhynchus (Smith, 1849)"
 ]
}

 The dataset includes 7 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006115-190320150433242/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.