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

Materials Cloud three-dimensional crystals database (MC3D) (PBE-v1) DOI 10.24435/materialscloud:rw-t0

Authors: Sebastiaan Huber, Marnik Bercx, 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 three-dimensional crystals database (MC3D) (PBEsol-v1) DOI 10.24435/materialscloud:rw-t0

Authors: Sebastiaan Huber, Marnik Bercx, Nicolas Hörmann, Martin Uhrin, Nicola Marzari, Giovanni Pizzi

Materials Cloud two-dimensional crystals 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.