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Explore Materials Cloud data via the standard APIs.

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Explore the AiiDA provenance of Materials Cloud databases

An interactive browser for exploring AiiDA provenance graphs uploaded to the Materials Cloud Archive.

Materials Cloud three-dimensional structure database (MC3D) (PBEsol-v2) Data DOI 10.24435/materialscloud:23-ge (opens in new tab)
Authors:  Sebastiaan Huber, Michail Minotakis, Marnik Bercx, Timo Reents, Kristjan Eimre, Nataliya Paulish, Nicolas Hörmann, Martin Uhrin, Nicola Marzari, Giovanni Pizzi
Description: Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimental databases MPDS, COD, and ICSD. Calculations are performed with the PBEsol-v2 methodology.
Materials Cloud three-dimensional structure database (MC3D) (PBEsol-v1) Data DOI 10.24435/materialscloud:23-ge (opens in new tab)
Authors:  Sebastiaan Huber, Michail Minotakis, Marnik Bercx, Timo Reents, Kristjan Eimre, Nataliya Paulish, Nicolas Hörmann, Martin Uhrin, Nicola Marzari, Giovanni Pizzi
Description: Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimental databases MPDS, COD, and ICSD. Calculations are performed with the PBEsol-v1 methodology.
MC3D contribution: Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds (PBEsol-v1-supercon) Data DOI 10.24435/materialscloud:n9-a7 (opens in new tab)
Authors:  Marnik Bercx, Samuel Ponce, Yiming Zhang, Giovanni Trezza, Amir Ghorbani Ghezeljehmeidan, Lorenzo Bastonero, Junfeng Qiao, Fabian O. von Rohr, Giovanni Pizzi, Eliodoro Chiavazzo, Nicola Marzari
Description: High-throughput computational search for novel phonon-mediated superconductors, starting from the MC3D PBEsol-v1 database.
Materials Cloud three-dimensional structure database (MC3D) (PBE-v1) Data DOI 10.24435/materialscloud:23-ge (opens in new tab)
Authors:  Sebastiaan Huber, Michail Minotakis, Marnik Bercx, Timo Reents, Kristjan Eimre, Nataliya Paulish, Nicolas Hörmann, Martin Uhrin, Nicola Marzari, Giovanni Pizzi
Description: Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimental databases MPDS, COD, and ICSD. Calculations are performed with the PBE-v1 methodology.
Materials Cloud two-dimensional structure database (MC2D) Data DOI 10.24435/materialscloud:az-b2 (opens in new tab) Data DOI 10.24435/materialscloud:36-nd (opens in new tab)
Authors:  Davide Campi, Davide Grassano, Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano E. Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari
Description: Results from screening known 3D crystal structures finding those that can be computationally exfoliated, producing 2D materials candidates.
Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3 Data DOI 10.24435/materialscloud:ge-qt (opens in new tab)
Authors:  Seán R. Kavanagh, Christopher N. Savory, David O. Scanlon, Aron Walsh
Description: Structural, dynamic and electronic characterisation of a novel mixed-metal chalcohalide revealing hidden symmetry breaking and spontaneous polarisation.
Pyrene-based metal organic frameworks Data DOI 10.24435/materialscloud:z5-ct (opens in new tab)
Authors:  F. Pelin Kinik, Andres Ortega-Guerrero, Daniele Ongari, Christopher P. Ireland, Berend Smit
Description: Atomic structures of experimentally synthesized pyrene-based metal-organic frameworks.
Automated high-throughput wannierisation Data DOI 10.24435/materialscloud:dd-nz (opens in new tab)
Authors:  Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan R. Yates, Nicola Marzari, Arash A. Mostofi
Description: Validation results of an automated protocol for generating maximally-localized Wannier functions in a high-throughput framework.
Covalent organic frameworks for carbon capture Data DOI 10.24435/materialscloud:2020.0029/v1 (opens in new tab)
Authors:  Kathryn S. Deeg, Daiane Damasceno Borges, Daniele Ongari, Nakul Rampal, Leopold Talirz, Aliaksandr V. Yakutovich, Johanna M. Huck, Berend Smit
Description: Screening of two- and three-dimensional covalent organic frameworks for carbon capture.
Structures of SrTiO3-CeO2 vertical interfaces Data DOI 10.24435/materialscloud:2019.0025/v1 (opens in new tab)
Authors:  Bonan Zhu, Georg Schusteritsch, Ping Lu, Judith L. MacManus-Driscoll, Chris J. Pickard
Description: Refining random structure searching results of SrTiO3-CeO2 interfaces.
2D topological insulators Data DOI 10.24435/materialscloud:2019.0081/v1 (opens in new tab)
Authors:  Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet, Nicola Marzari
Description: Results from screening exfoliable materials for 2D topological insulators (Quantum Spin Hall Insulators).
Applicability of tail-corrections in the molecular simulations of porous materials Data DOI 10.24435/materialscloud:2019.0024/v3 (opens in new tab)
Authors:  Kevin M. Jablonka, Daniele Ongari, Berend Smit
Description: Systematic study on the applicability of tail-corrections in the molecular simulations of porous materials.
CURATED covalent organic frameworks database Data DOI 10.24435/materialscloud:z6-jn (opens in new tab)
Authors:  Daniele Ongari, Aliaksandr V. Yakutovich, Leopold Talirz, Berend Smit
Description: A database of Covalent-Organic Frameworks (COFs), computationally refined from experimental structures, with characterization of CO2 adsorption and partial charges.
Standard solid-state pseudopotentials (SSSP) Data DOI 10.24435/materialscloud:y8-yw (opens in new tab)
Authors:  Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Nicola Marzari
Description: It contains data generated from the testing protocol of the standard solid-state pseudopotentials library.