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100+ datasets found
  1. m

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

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

    Materials Cloud, An Open Science Portal for FAIR Data Sharing

    • figshare.com
    • www.tissuepak.com
    • +1more
    mp4, jpeg
    Updated Jan 21, 2019
  3. m

    Record removed

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 10, 2018
  4. f

    FAIRsharing record for: Materials Cloud

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

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

    • archive.materialscloud.org
    Updated Apr 30, 2020
  6. d

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

    • doi.org
    • dev-archive.materialscloud.org
    • +1more
    Updated Nov 8, 2018
  7. m

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

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

    The JuDiT database of impurities embedded into a topological insulator

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

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

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

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

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

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

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

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

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

    Data from: Automated high-throughput Wannierisation

    • archive.materialscloud.org
    • search.datacite.org
    Updated Aug 30, 2019
  14. m

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

    • dev-archive.materialscloud.org
    Updated Dec 2, 2019
  15. m

    Data from: Profiling novel high-conductivity 2D semiconductors

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

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

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

    Data from: Ultrahigh drive current and large selectivity in GeS selector

    • archive.materialscloud.org
    Updated Jul 10, 2020
  18. m

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

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

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

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

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

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

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

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

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

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

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

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

    Data from: Evidence for carbon clusters present near thermal gate oxides...

    • archive.materialscloud.org
    Updated Feb 20, 2020
  25. m

    Data from: On-surface synthesis of polyazulene with 2,6-connectivity

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

    Data from: Rare-earth magnetic nitride perovskites

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

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

    • dev-archive.materialscloud.org
    Updated Feb 26, 2020
  28. m

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

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

    Effects of the density and composition on the properties of amorphous...

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

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

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

    Data from: Using collective knowledge to assign oxidation states

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

    Randomly-displaced methane configurations

    • archive.materialscloud.org
    Updated Sep 4, 2020
  33. m

    TopoMat: a database of high-throughput first-principles calculations of...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated May 15, 2019
  34. m

    Oxygen defects in amorphous Al2O3

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

    Data from: Tailoring Bond Topologies in Open-Shell Graphene Nanostructures

    • archive.materialscloud.org
    • search.datacite.org
    Updated Apr 7, 2019
  36. m

    Data from: Insights into water permeation through hBN nanocapillaries by ab...

    • archive.materialscloud.org
    Updated Aug 16, 2020
  37. m

    Regioselective 3-O-Substitution of Unprotected Thiodigalactosides: Direct...

    • archive.materialscloud.org
    • search.datacite.org
    Updated May 5, 2020
  38. m

    QMrxn20: Thousands of reactants and transition states for competing E2 and...

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

    Data from: Symmetry-Adapted Machine Learning for Tensorial Properties of...

    • archive.materialscloud.org
    • search.datacite.org
    Updated May 19, 2018
  40. m

    Data-powered augmented volcano plots for homogeneous catalysis

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

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

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 24, 2020
  42. m

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

    • dev-archive.materialscloud.org
    Updated Jan 26, 2018
  43. m

    Data from: AiiDA 1.0, a scalable computational infrastructure for automated...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Mar 23, 2020
  44. m

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

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

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

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

    Pure Magnesium DFT calculations for interatomic potential fitting

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

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

    • dev-archive.materialscloud.org
    Updated Feb 24, 2020
  48. m

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

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 11, 2019
  49. m

    Data from: Relative Abundance of Z2 Topological Order in Exfoliable...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Nov 20, 2019
  50. m

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

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 7, 2020
  51. m

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

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Sep 25, 2019
  52. m

    Quantum ESPRESSO at the exascale

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Feb 17, 2020
  53. m

    Data from: Comparison of computational methods for the electrochemical...

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

    Data from: Using collective knowledge to assign oxidation states

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

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

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

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

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 14, 2020
  57. m

    Data from: High-throughput computational screening for solid-state Li-ion...

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

    Data from: Incorporating long-range physics in atomic-scale machine learning...

    • dev-archive.materialscloud.org
    • explore.openaire.eu
    • +1more
    Updated Dec 18, 2019
  59. m

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

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Feb 12, 2019
  60. m

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

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

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

    • dev-archive.materialscloud.org
    Updated Mar 24, 2020
  62. m

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

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Nov 6, 2019
  63. m

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

    • dev-archive.materialscloud.org
    Updated May 4, 2020
  64. m

    Data from: Crystal field, ligand field, and interorbital effects in...

    • dev-archive.materialscloud.org
    Updated Apr 28, 2020
  65. m

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

    • dev-archive.materialscloud.org
    Updated Mar 18, 2020
  66. m

    Data from: Moiré Flat Bands in Twisted Double Bilayer Graphene

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

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

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 16, 2020
  68. m

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

    • dev-archive.materialscloud.org
    Updated Apr 2, 2020
  69. m

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

    • dev-archive.materialscloud.org
    Updated Apr 28, 2020
  70. m

    Data from: Stable structures of exohedrally decorated C60-fullerenes

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Feb 2, 2020
  71. m

    Data from: Iterative unbiasing of quasi-equilibrium sampling

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

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

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Dec 10, 2018
  73. m

    Adatom-Induced Local Melting

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

    Atomic structures of semiconductor surfaces

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Dec 10, 2018
  75. m

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

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated May 27, 2019
  76. m

    MD trajectories of bulk water and of the water-vacuum interface

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Jun 1, 2019
  77. d

    Construction-materials in Cloud County, Kansas (NGMDB)

    • datadiscoverystudio.org
    • catalog.data.gov
    Updated Jan 1, 1951
  78. r

    Atom Probe Workbench version 1.0.0: An Australian cloud-based platform for...

    • researchdata.edu.au
    Updated Jan 22, 2014
  79. Data from: Machine learning meets volcano plots: Computational discovery of...

    • search.datacite.org
    • dev-archive.materialscloud.org
    Updated 2018
  80. d

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

    • dx.doi.org
    • dev-archive.materialscloud.org
    • +1more
    Updated Feb 23, 2019
  81. d

    Cloud discrimination for ASCENDS Mission Based on Optical Phase Conjugation...

    • catalog.data.gov
    • data.wu.ac.at
    Updated May 2, 2019
  82. Data from: Valley-Engineering Mobilities in Two-Dimensional Materials

    • search.datacite.org
    • dev-archive.materialscloud.org
    Updated 2019
  83. d

    Data from: Enhanced sampling of transition states

    • dx.doi.org
    • dev-archive.materialscloud.org
    • +1more
    Updated Feb 28, 2019
  84. Dual –frequency Cloud Radar (DCR) System for EV-3 Missions and Beyond

    • data.nasa.gov
    • catalog.data.gov
    application/rssxml +5
    Updated Jun 26, 2018
  85. Cloud Micro-sensors for Applications on Small UAVs and Balloons, Phase II

    • data.nasa.gov
    tsv +5
    Updated Jun 26, 2018
  86. d

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

    • dx.doi.org
    • dev-archive.materialscloud.org
    • +1more
    Updated May 19, 2018
  87. Cloud index fields, cloud motion fields, and supplementary material.

    • zenodo.org
    • search.datacite.org
    mp4, txt, tar, gif
    Updated Feb 20, 2019
  88. r

    Students’ Cloud Observations On-Line (S’COOL)

    • researchdata.edu.au
    Updated Nov 3, 2019
  89. Dopant discovery in cuprous iodide

    • search.datacite.org
    • dev-archive.materialscloud.org
    Updated 2019
  90. o

    Data from: THE DUST CLOUD AROUND THE WHITE DWARF G 29-38. II. SPECTRUM FROM...

    • explore.openaire.eu
    Updated Mar 1, 2009
  91. South East Queensland Ultraviolet and Cloud Measurement Data

    • researchdata.edu.au
    Updated 2015
  92. Data from: Generating carbon schwarzites via zeolite-templating

    • search.datacite.org
    • dev-archive.materialscloud.org
    Updated 2018
  93. Who's on First Gazetteer

    • console.cloud.google.com
    Updated Jan 9, 2020
  94. Unified theory of thermal transport in crystals and disordered solids

    • search.datacite.org
    • dev-archive.materialscloud.org
    Updated 2019
  95. o

    ltalirz/sycofinder: Release for Materialscloud.org

    • explore.openaire.eu
    Updated Jan 4, 2019
  96. Data from: In Silico Design of 2D and 3D Covalent Organic Frameworks for...

    • search.datacite.org
    • dev-archive.materialscloud.org
    Updated 2018
  97. Data from: Energetics of the coupled electronic–structural transition in the...

    • search.datacite.org
    • dev-archive.materialscloud.org
    Updated 2019
  98. Data from: Magnetoresistance from Fermi surface topology

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

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2018
  100. Data from: High-throughput computational screening of nanoporous adsorbents...

    • search.datacite.org
    • dev-archive.materialscloud.org
    Updated 2018
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Data from: Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Related Article
2 scholarly articles cite this dataset (View in Google Scholar)
Dataset updated Mar 21, 2018
Dataset provided by
Materials Cloud
Description

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have been successfully synthesized or exfoliated. Here, we search for novel 2D materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van-der-Waals density-functional theory, validated against experimental structural data and calculated random-phase-approximation binding energies, allow to identify 1825 compounds that are either easily or potentially exfoliable. In particular, the subset of 1036 easily exfoliable cases provides novel structural prototypes and simple ternary compounds as well as a large portfolio of materials to search from for optimal properties. For a subset of 258 compounds we explore vibrational, electronic, magnetic, and topological properties, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors. This archive entry contains the database of 2D materials (structural parameters, band structures, binding energies, etc.) together with the provenance of all data and calculations as stored by AiiDA.

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