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100+ datasets found
  1. m

    Data from: Multithermal-multibaric molecular simulations from a variational...

    • archive.materialscloud.org
    • search.datacite.org
    Updated May 3, 2019
  2. m

    Data from: Two-dimensional materials from high-throughput computational...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Mar 21, 2018
  3. f

    FAIRsharing record for: Materials Cloud

    • fairsharing.org
    • catoblepas.oerc.ox.ac.uk
    Updated Jun 21, 2018
  4. m

    Data from: Quantum Mechanical Static Dipole Polarizabilities in the QM7b and...

    • archive.materialscloud.org
    Updated Aug 13, 2019
  5. m

    Simulating solvation and acidity in complex mixtures with first-principles...

    • archive.materialscloud.org
    Updated Jun 22, 2020
  6. m

    Data from: Data-driven design of metal-organic frameworks for wet flue gas...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 2, 2019
  7. m

    Data from: Building a consistent and reproducible database for adsorption...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jun 25, 2019
  8. t

    Materials Cloud, An Open Science Portal for FAIR Data Sharing

    • www.tissuepak.com
    • figshare.com
    • +1more
    mp4, jpeg
    Updated 2019年1月21日
  9. m

    Data from: Automated high-throughput Wannierisation

    • archive.materialscloud.org
    Updated Nov 25, 2019
  10. m

    Data from: Thermomechanical properties of honeycomb lattices from...

    • archive.materialscloud.org
    Updated Aug 24, 2020
  11. m

    Data from: A New Kind of Atlas of Zeolite Building Blocks

    • archive.materialscloud.org
    • search.datacite.org
    Updated Nov 6, 2019
  12. m

    Machine learning for metallurgy: a neural network potential for Al-Cu

    • archive.materialscloud.org
    Updated Jun 22, 2020
  13. m

    Gaussian Approximation Potentials for iron from extended first-principles...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jun 21, 2017
  14. m

    Data from: Kinetic Pathways of Ionic Transport in Fast Charging Lithium...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 14, 2020
  15. m

    Data from: Profiling novel high-conductivity 2D semiconductors

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jul 31, 2020
  16. m

    Data from: Data-powered augmented volcano plots for homogeneous catalysis

    • archive.materialscloud.org
    Updated Aug 13, 2020
  17. m

    A unified approach to enhanced sampling

    • archive.materialscloud.org
    Updated Jul 20, 2020
  18. m

    The JuDiT database of impurities embedded into a topological insulator

    • archive.materialscloud.org
    Updated Aug 14, 2020
  19. m

    Data from: Massive Dirac fermion behavior in a low bandgap graphene...

    • archive.materialscloud.org
    Updated Jul 15, 2020
  20. m

    Data from: Learning the energy curvature versus particle number in...

    • archive.materialscloud.org
    Updated Mar 25, 2020
  21. m

    Data from: In silico design of three-dimensional porous covalent organic...

    • archive.materialscloud.org
    • search.datacite.org
    Updated May 15, 2018
  22. m

    Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jun 22, 2020
  23. m

    Data from: Can metal–organic frameworks be used for cannabis breathalyzers?

    • archive.materialscloud.org
    • search.datacite.org
    Updated Sep 2, 2019
  24. m

    Data from: Balancing DFT Interaction Energies in Charged Dimers Precursors...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 24, 2020
  25. m

    Data from: Optical absorption properties of metal-organic frameworks: solid...

    • archive.materialscloud.org
    Updated Aug 24, 2020
  26. m

    Data from: Charge separation and charge carrier mobility in photocatalytic...

    • archive.materialscloud.org
    Updated Sep 17, 2020
  27. m

    Data from: Helicity-dependent photocurrents in the chiral Weyl semimetal...

    • archive.materialscloud.org
    Updated Mar 26, 2020
  28. m

    Data from: Learning on-top: regressing the on-top pair density for...

    • archive.materialscloud.org
    Updated Oct 30, 2020
  29. m

    Data from: Energetics of the coupled electronic–structural transition in the...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Feb 21, 2019
  30. m

    Data from: Designing Singlet Fission Candidates from Donor-Acceptor...

    • archive.materialscloud.org
    Updated Jul 13, 2020
  31. m

    Data from: In Silico Design of 2D and 3D Covalent Organic Frameworks for...

    • archive.materialscloud.org
    Updated Oct 5, 2018
  32. m

    Unified theory of thermal transport in crystals and disordered solids

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 8, 2019
  33. m

    Data from: Surface reconstructions and premelting of the (100) CaF2 surface

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 31, 2020
  34. m

    Data from: Unsupervised landmark analysis for jump detection in molecular...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Feb 12, 2019
  35. m

    Data from: Calculation of phase diagrams in the multithermal-multibaric...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Dec 11, 2019
  36. m

    Data from: Electron density learning of non-covalent systems

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 28, 2019
  37. m

    Data from: In Silico Design of 2D and 3D Covalent Organic Frameworks for...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Mar 27, 2018
  38. m

    Data from: Toward GW Calculations on Thousands of Atoms

    • archive.materialscloud.org
    • search.datacite.org
    Updated Sep 28, 2018
  39. m

    Electronic structure of pristine and Ni-substituted LaFeO₃ from near edge...

    • archive.materialscloud.org
    Updated Jun 22, 2020
  40. m

    CA-9, a dataset of carbon allotropes for training and testing of neural...

    • archive.materialscloud.org
    Updated Nov 11, 2020
  41. m

    Data from: Using collective knowledge to assign oxidation states

    • archive.materialscloud.org
    • search.datacite.org
    Updated Dec 11, 2019
  42. m

    Data from: Hubbard-corrected density functional perturbation theory with...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 28, 2020
  43. m

    Data from: On-the-Fly Active Learning of Interpretable Bayesian Force Fields...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 28, 2020
  44. m

    Data from: In Silico Design of Porous Polymer Networks: High Throughput...

    • archive.materialscloud.org
    • search.datacite.org
    Updated May 15, 2018
  45. m

    Self-consistent site-dependent DFT+U study of stoichiometric and defective...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Sep 25, 2019
  46. m

    Reverse dark current in organic photodetectors and the major role of traps...

    • archive.materialscloud.org
    Updated Nov 26, 2020
  47. m

    Data from: Non-Abelian reciprocal braiding of Weyl points and its...

    • archive.materialscloud.org
    Updated Jun 9, 2020
  48. m

    Data from: Improving the Mechanical Stability of Metal-Organic Frameworks...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Apr 17, 2018
  49. m

    Data from: Unified picture of lattice instabilities in metallic transition...

    • archive.materialscloud.org
    Updated Apr 28, 2020
  50. m

    Data from: Motif based high-throughput structure prediction of...

    • archive.materialscloud.org
    Updated Mar 18, 2020
  51. m

    Data from: Incipient antiferromagnetism in the Eu-doped topological...

    • archive.materialscloud.org
    Updated Oct 22, 2020
  52. m

    Data from: Electronic structure calculations of twisted multi-layer graphene...

    • archive.materialscloud.org
    Updated May 4, 2020
  53. m

    Data from: The new perspective for the superconductor

    • archive.materialscloud.org
    • search.datacite.org
    Updated Aug 24, 2020
  54. m

    Data from: Oxygen evolution reaction: Bifunctional mechanism breaking the...

    • archive.materialscloud.org
    Updated Apr 18, 2020
  55. d

    A Standard Solid State Pseudopotentials (SSSP) library optimized for...

    • doi.org
    • archive.materialscloud.org
    • +1more
    Updated Nov 8, 2018
  56. m

    Data from: Graph Dynamical Networks for Unsupervised Learning of Atomic...

    • archive.materialscloud.org
    • search.datacite.org
    Updated May 9, 2019
  57. m

    Large mobility modulation in ultrathin amorphous titanium oxide transistors

    • archive.materialscloud.org
    Updated Nov 13, 2020
  58. m

    Data from: Rethinking Metadynamics

    • archive.materialscloud.org
    Updated Oct 22, 2019
  59. m

    Local polarization in oxygen-deficient LaMnO3 induced by charge localization...

    • archive.materialscloud.org
    Updated Jul 1, 2020
  60. m

    Dopant discovery in cuprous iodide

    • archive.materialscloud.org
    • search.datacite.org
    Updated Sep 11, 2019
  61. m

    Data from: Self-consistent Hubbard parameters from density-functional...

    • archive.materialscloud.org
    Updated Nov 9, 2020
  62. m

    Data from: Improving collective variables: The case of crystallization

    • archive.materialscloud.org
    Updated Dec 12, 2019
  63. m

    Data from: Vibrational hierarchy leads to dual-phonon transport in low...

    • archive.materialscloud.org
    Updated Apr 11, 2020
  64. m

    Molecular Recognition and Specificity of Biomolecules to Titanium Dioxide...

    • archive.materialscloud.org
    Updated Apr 30, 2020
  65. m

    Data from: Ab initio simulation of band-to-band tunneling FETs with single-...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 11, 2019
  66. m

    Influence of an external electric field on the potential energy surface of...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Feb 2, 2020
  67. m

    Data from: The role of water in host-guest interaction

    • archive.materialscloud.org
    Updated Sep 28, 2020
  68. m

    Data from Uniaxial Compression testing and validation scripts for Cauchy...

    • archive.materialscloud.org
    Updated Feb 17, 2020
  69. m

    Data from: Generating carbon schwarzites via zeolite-templating

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jul 31, 2018
  70. m

    Isobaric-Isothermal Monte Carlo Simulations of Bulk Liquid Water from MP2...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Nov 28, 2017
  71. m

    Data from: Vanadium is an optimal element for strengthening in both fcc and...

    • archive.materialscloud.org
    Updated Feb 12, 2020
  72. m

    Data from: Hamiltonian-Reservoir Replica Exchange and Machine Learning...

    • archive.materialscloud.org
    Updated Apr 2, 2020
  73. m

    Effect of charge self-consistency in DFT+DMFT calculations for complex...

    • archive.materialscloud.org
    Updated Oct 12, 2020
  74. m

    Data from: Metal-organic frameworks as kinetic modulators for branched...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 16, 2020
  75. m

    Data from: Mapping uncharted territory in ice from zeolite networks to ice...

    • archive.materialscloud.org
    • dx.doi.org
    • +1more
    Updated May 19, 2018
  76. m

    Data from: Data-Driven Collective Variables for Enhanced Sampling

    • archive.materialscloud.org
    Updated Apr 6, 2020
  77. m

    Data from: Large-cavity coronoids with different inner and outer edge...

    • archive.materialscloud.org
    Updated Jul 29, 2020
  78. m

    A Standard Solid State Pseudopotentials (SSSP) library optimized for...

    • archive.materialscloud.org
    Updated Jul 23, 2018
  79. m

    Data from: Neural networks-based variationally enhanced sampling

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 22, 2019
  80. m

    Energy-based Descriptors for Photo-Catalytically Active Metal-Organic...

    • archive.materialscloud.org
    Updated Feb 24, 2020
  81. m

    Fast Bayesian force fields from active learning and mapped Gaussian...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Aug 3, 2020
  82. m

    Data from: Fast Bayesian force fields from active learning: study of...

    • archive.materialscloud.org
    Updated Aug 24, 2020
  83. m

    Data from: Low-frequency dielectric response of tetragonal perovskite...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Sep 2, 2020
  84. m

    DFT+DMFT study of oxygen vacancies in a Mott insulator

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 24, 2019
  85. m

    Data from: Moiré Flat Bands in Twisted Double Bilayer Graphene

    • archive.materialscloud.org
    Updated Apr 29, 2020
  86. m

    Data from: Amphiphilic Peptide Binding on Crystalline vs. Amorphous Silica...

    • archive.materialscloud.org
    Updated Aug 26, 2019
  87. m

    Data from: Temperature Dependence of Homogeneous Nucleation in Ice

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 14, 2020
  88. m

    Data from: Using collective knowledge to assign oxidation states

    • archive.materialscloud.org
    Updated Sep 3, 2020
  89. m

    Data from: Transferable Machine-Learning Model of the Electron Density

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 28, 2019
  90. m

    ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling...

    • archive.materialscloud.org
    • acs.figshare.com
    Updated May 28, 2020
  91. m

    Revised MD17 dataset

    • archive.materialscloud.org
    Updated Jul 23, 2020
  92. m

    Data from: Nonempirical hybrid functionals for band gaps of inorganic...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 7, 2020
  93. m

    Data from: The geometric blueprint of perovskites

    • archive.materialscloud.org
    • search.datacite.org
    Updated Sep 3, 2018
  94. m

    Data from: Few layer 2D pnictogens catalyze the alkylation of soft...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Dec 11, 2018
  95. m

    Data from: The solid-state Li-ion conductor Li7TaO6: A combined...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 25, 2019
  96. m

    Data from: Electron energy loss spectroscopy of bulk gold with ultrasoft...

    • archive.materialscloud.org
    Updated Jul 7, 2020
  97. m

    Data from: 3D ordering at the liquid–solid polar interface of nanowires

    • archive.materialscloud.org
    Updated Nov 5, 2020
  98. m

    Data from: Stable structures of exohedrally decorated C60-fullerenes

    • archive.materialscloud.org
    • search.datacite.org
    Updated Feb 2, 2020
  99. m

    Data from: Unraveling the synergy between metal-organic frameworks and...

    • archive.materialscloud.org
    Updated Oct 14, 2020
  100. m

    Data from: Divalent Path to Enhance p-Type Conductivity in a SnO Transparent...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 20, 2020
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Piaggi, P. M., & Parrinello, M. (2019). Multithermal-multibaric molecular simulations from a variational principle. Physical review letters, 122(5), 050601.

Data from: Multithermal-multibaric molecular simulations from a variational principle

Related Article
Dataset updated May 3, 2019
Dataset provided by
Materials Cloud
Description

We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] in order to construct a bias that leads to a uniform sampling in energy and volume. The intervals of temperature and pressure are taken as inputs and the relevant energy and volume regions are determined on the fly. In this way the method guarantees adequate statistics for the chosen TP region. We show that our multithermal-multibaric simulations can be used to calculate all static physical quantities for all temperatures and pressures in the targeted region of the TP plane. We illustrate our approach by studying the density anomaly of TIP4P/Ice water.

This record includes input and output files, and Jupyter Notebooks describing the analysis of the simulations and the creation of the figures for the paper.

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