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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

    Record removed

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 10, 2018
  3. m

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

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

    FAIRsharing record for: Materials Cloud

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

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

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

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

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

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

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

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

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

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

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

    Data from: Toward GW Calculations on Thousands of Atoms

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

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

    • archive.materialscloud.org
    Updated Jun 26, 2020
  13. m

    Data from: Rare-earth magnetic nitride perovskites

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jan 20, 2020
  14. m

    Data from: Simulating diffusion properties of solid-state electrolytes via a...

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

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

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

    Data from: Automated high-throughput Wannierisation

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

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

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

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

    • archive.materialscloud.org
    Updated Aug 3, 2020
  19. m

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

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

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

    • archive.materialscloud.org
    Updated Apr 18, 2020
  21. m

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

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

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

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

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

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

    Data from: In silico discovery of covalent organic frameworks for carbon...

    • archive.materialscloud.org
    Updated Mar 24, 2020
  25. m

    Data from: Finite-size corrections of defect energy levels involving ionic...

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

    Data from: High-throughput calculations of catalytic properties of...

    • archive.materialscloud.org
    Updated May 1, 2019
  27. m

    Quantum ESPRESSO at the exascale

    • archive.materialscloud.org
    • search.datacite.org
    Updated Feb 17, 2020
  28. m

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

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

    AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa

    • archive.materialscloud.org
    Updated Mar 2, 2020
  30. m

    Data from: Structure-property maps with kernel principal covariates...

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

    Data from: Temperature Dependence of Homogeneous Nucleation in Ice

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

    Data from: Synthesis and Characterization of π-Extended Triangulene

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 21, 2019
  33. m

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

    • archive.materialscloud.org
    Updated Jan 26, 2018
  34. m

    Oxygen defects in amorphous Al2O3

    • archive.materialscloud.org
    Updated May 30, 2019
  35. m

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

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

    Pure Magnesium DFT calculations for interatomic potential fitting

    • archive.materialscloud.org
    Updated Apr 27, 2020
  37. m

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

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

    TuTraST data for methane diffusion in IZA structures

    • archive.materialscloud.org
    Updated Mar 11, 2019
  39. m

    AiiDA 1.0, a scalable computational infrastructure for automated...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Mar 23, 2020
  40. m

    Generalized stacking fault energy surfaces for eight face-centered cubic...

    • legacy-archive.materialscloud.org
    Updated Aug 13, 2019
  41. m

    Data from: Chemical Shifts in Molecular Solids by Machine Learning Datasets

    • archive.materialscloud.org
    • search.datacite.org
    Updated May 27, 2019
  42. m

    Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database

    • archive.materialscloud.org
    • search.datacite.org
    Updated May 4, 2019
  43. m

    Data from: Koopmans-Compliant Functionals and Potentials and Their...

    • dev-archive.materialscloud.org
    • acs.figshare.com
    • +1more
    Updated Jan 9, 2020
  44. m

    Data from: A Cannibalistic Approach to Grand Canonical Crystal Growth

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 28, 2020
  45. m

    Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and...

    • archive.materialscloud.org
    Updated Jun 10, 2020
  46. m

    Mining the C-C Cross-Coupling Genome using Machine Learning

    • dev-archive.materialscloud.org
    • dx.doi.org
    • +1more
    Updated Feb 6, 2019
  47. m

    Medium-range structure of vitreous SiO2

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Dec 11, 2019
  48. m

    Adatom-Induced Local Melting

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Feb 11, 2018
  49. m

    Data from: Determining interface structures in vertically aligned...

    • dev-archive.materialscloud.org
    Updated May 31, 2019
  50. m

    Data from: Capturing chemical intuition in synthesis of metal-organic...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 4, 2019
  51. m

    Data from: High-throughput computational screening of nanoporous adsorbents...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Nov 14, 2018
  52. m

    Data from: Charge transfer in LaVO3/LaTiO3 multilayers: Strain-controlled...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 17, 2019
  53. m

    Data from: Hund excitations and the efficiency of Mott solar cells

    • dev-archive.materialscloud.org
    Updated Apr 27, 2020
  54. m

    Data from: Efficient Training of ANN Potentials by Including Atomic Forces...

    • dev-archive.materialscloud.org
    Updated Apr 14, 2020
  55. m

    Data from: Machine learning meets volcano plots: Computational discovery of...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Aug 1, 2018
  56. m

    Data from: Electron transport through metal/MoS2 interfaces: edge- or...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 14, 2019
  57. m

    Approximation of Collective Variables by anncolvar

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Apr 23, 2019
  58. m

    Free-Energy Surface Prediction by Flying Gaussian Method

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Jun 18, 2019
  59. m

    Highly anisotropic interlayer magnetoresitance in ZrSiS nodal-line Dirac...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 29, 2019
  60. m

    Data from: Band gap of atomically precise graphene nanoribbons as a function...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 28, 2019
  61. m

    Data from: Overcoming steric hindrance in aryl-aryl homocoupling via...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 10, 2019
  62. m

    Special quasi-random structures for the 6-component high entropy alloys

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Dec 3, 2018
  63. m

    Data from: Open-shell Non-benzenoid Nanographenes Containing Two Pairs of...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 25, 2019
  64. m

    Two-dimensional materials from high-throughput computational exfoliation of...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Dec 21, 2017
  65. m

    Data from: Graphene Nanoribbons Derived From Zigzag Edge-Encased...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 29, 2019
  66. TopoMat: a database of high-throughput first-principles calculations of...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  67. d

    Data from: Heat and charge transport in H2O at ice-giant conditions from ab...

    • doi.org
    • archive.materialscloud.org
    Updated Jul 13, 2020
  68. m

    Data from: High Dielectric Ternary Oxides from Crystal Structure Prediction...

    • dev-archive.materialscloud.org
    • figshare.com
    • +1more
    Updated Jan 23, 2020
  69. Data from: Profiling novel high-conductivity 2D semiconductors

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2020
  70. m

    Data from: Valley-Engineering Mobilities in Two-Dimensional Materials

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 29, 2019
  71. 2‐D materials for ultrascaled field-effect transistors: one hundred...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2020
  72. Data from: Building a consistent and reproducible database for adsorption...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  73. d

    Construction-materials in Cloud County, Kansas (NGMDB)

    • datadiscoverystudio.org
    • catalog.data.gov
    Updated Jan 1, 1951
  74. Data from: Automated high-throughput Wannierisation

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  75. d

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

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

    Data from: Enhanced sampling of transition states

    • dx.doi.org
    • archive.materialscloud.org
    • +1more
    Updated Feb 28, 2019
  77. Data from: Graph Dynamical Networks for Unsupervised Learning of Atomic...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  78. Data from: Ab initio simulation of band-to-band tunneling FETs with single-...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  79. Data from: In Silico Design of Porous Polymer Networks: High Throughput...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2018
  80. Data from: Nonempirical hybrid functionals for band gaps of inorganic...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2020
  81. Data from: Hubbard-corrected density functional perturbation theory with...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2020
  82. Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2020
  83. Stress-dependence of generalized stacking fault energies: a DFT study

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  84. Data from: Can metal–organic frameworks be used for cannabis breathalyzers?

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  85. Canada Landsat Burned Severity product 1985-2015 (CanLaBS)

    • open.canada.ca
    • catalogue.arctic-sdi.org
    pdf, tiff, csv
    Updated Nov 19, 2020
  86. Data from: Using collective knowledge to assign oxidation states

    • commons.datacite.org
    • archive.materialscloud.org
    Updated 2019
  87. Data from: Unsupervised landmark analysis for jump detection in molecular...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  88. Data from: Stable structures of exohedrally decorated C60-fullerenes

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2020
  89. Unified theory of thermal transport in crystals and disordered solids

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  90. Data from: Energetics of the coupled electronic–structural transition in the...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  91. Data from: High-throughput computational screening for solid-state Li-ion...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  92. Data from: In Silico Design of 2D and 3D Covalent Organic Frameworks for...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2018
  93. Data from: Magnetoresistance from Fermi surface topology

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  94. Data from: Few layer 2D pnictogens catalyze the alkylation of soft...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2018
  95. Data from: On-the-Fly Active Learning of Interpretable Bayesian Force Fields...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2020
  96. Supplementary Data for “Non-Abelian band topology in noninteracting metals”

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  97. u

    Aircraft NCAR C-130 High-rate Data (netCDF) [NCAR/RAF]

    • data.ucar.edu
    • arcticdata.io
    • +1more
    Updated Jun 7, 2020
  98. Data from: Designing Singlet Fission Candidates from Donor-Acceptor...

    • commons.datacite.org
    • archive.materialscloud.org
    Updated 2020
  99. Data from: Electron and Hole Polarons at the BiVO4–Water Interface

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  100. Who's on First Gazetteer

    • console.cloud.google.com
    Updated Jan 9, 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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