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Explore Materials Cloud data via the standard APIs.

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) DOI 10.24435/materialscloud:23-ge

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) DOI 10.24435/materialscloud:23-ge

Authors: Sebastiaan Huber, Michail Minotakis, Marnik Bercx, Timo Reents, Kristjan Eimre, Nataliya Paulish, Nicolas Hörmann, Martin Uhrin, Nicola Marzari, Giovanni Pizzi

MC3D contribution: Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds (PBEsol-v1-supercon) DOI 10.24435/materialscloud:n9-a7

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) DOI 10.24435/materialscloud:23-ge

Authors: Sebastiaan Huber, Michail Minotakis, Marnik Bercx, Timo Reents, Kristjan Eimre, Nataliya Paulish, Nicolas Hörmann, Martin Uhrin, Nicola Marzari, Giovanni Pizzi

Materials Cloud two-dimensional structure database (MC2D) DOI 10.24435/materialscloud:az-b2 DOI 10.24435/materialscloud:36-nd

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 DOI 10.24435/materialscloud:ge-qt

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 DOI 10.24435/materialscloud:z5-ct

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 DOI 10.24435/materialscloud:dd-nz

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 DOI 10.24435/materialscloud:2020.0029/v1

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 DOI 10.24435/materialscloud:2019.0025/v1

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 DOI 10.24435/materialscloud:2019.0081/v1

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 DOI 10.24435/materialscloud:2019.0024/v3

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 DOI 10.24435/materialscloud:z6-jn

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) DOI 10.24435/materialscloud:y8-yw

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.