Discover curated data sets
Curated research data sets with tailored visualizations maintained by the Materials Cloud team.
Authors: Sebastiaan Huber, Marnik Bercx, Kristjan Eimre, 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.
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, Snehal Kumbhar, Elsa Passaro,
Kristjan Eimre, Giovanni Pizzi, Nicola Marzari
Description: Results from screening known 3D crystal structures finding those that can be computationally exfoliated, producing 2D materials candidates.
Authors: Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Snehal Kumbhar, Elsa Passaro, Nicola Marzari
Description: A Standard Solid State Pseudopotentials (SSSP) library optimized for precision or efficiency.
Authors: E. Bosoni, L. Beal, M. Bercx, P. Blaha, S. Blügel, J. Bröder, M. Callsen, S. Cottenier,
A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, M. Fornari, A. Garcia, L. Genovese,
M. Giantomassi, S. P. Huber, H. Janssen, G. Kastlunger, M. Krack, G. Kresse, T. D. Kühne,
K. Lejaeghere, G. K. H. Madsen, M. Marsman, N. Marzari, G. Michalicek, H. Mirhosseini, T. M. A. Müller,
G. Petretto, C. J. Pickard, S. Poncé, G. Rignanese, O. Rubel, T. Ruh, M. Sluydts, D. E. P. Vanpoucke,
S. Vijay, M. Wolloch, D. Wortmann, A. V. Yakutovich, J. Yu, A. Zadoks, B. Zhu, G. Pizzi
Description: Reference and verification datasets of equations of state calculated with
different density-functional-theory (DFT) codes and computational approaches,
using the AiiDA common workflows (ACWF) infrastructure.
Contributed Discover sections
The apps below have been contributed and are maintained by authors affiliated with the Materials Cloud partners.
Authors: Zsuzsanna Koczor-Benda, Philippe Roelli, Christophe Galland, Edina Rosta
Description: Interactive tool for the exploration of the vibrational spectra
of 5k molecules and their applications in surface-enhanced spectroscopies (IR, Raman, SFG).
Authors: J. Terence Blaskovits, Maria Fumanal, Sergi Vela, Raimon Fabregat, Clemence Corminboeuf
Description: Screening of 2944 conjugated donor-acceptor dimers for intramolecular singlet fission behavior.
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.
Authors: Benjamin A. Helfrecht, Rose K. Cersonsky, Guillaume Fraux, Michele Ceriotti
Description: Illustration of the Kernel Principal Covariates Regression method on various datasets.
Authors: Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Snehal Kumbhar, Elsa Passaro,
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.
Authors: Kathryn S. Deeg, Daiane Damasceno Borges, Daniele Ongari,
Nakul Rampal, Leopold Talirz, Aliaksandr V. Yakutovich, Johanna M. Huck, Berend Smit
Description: A database of 70k two- and three-dimensional covalent organic frameworks, screened for carbon capture.
Authors: Peter G. Boyd, Arunraj Chidambaram, Enrique García-Díez,
Christopher P. Ireland, Thomas D. Daff, Richard Bounds, Andrzej Gładysiak,
Pascal Schouwink, Seyed Mohamad Moosavi, Leopold Talirz,
M. Mercedes Maroto-Valer, Jeffrey A. Reimer, Jorge A. R. Navarro,
Tom K. Woo, Susana Garcia, Kyriakos C. Stylianou, Berend Smit
Description: A database of 324,426 hypothetical Metal-Organic Frameworks (MOFs) screened for wet flue gas CO2 capture.
Authors: Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet, Snehal Kumbhar, 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.
Authors: Daniele Ongari, Aliaksandr V. Yakutovich, Leopold Talirz, Berend Smit
Description: A database of Covalent-Organic Frameworks (COFs) experimentally reported,
provided with DFT-optimized geometry and DDEC partial charges for
molecular simulations. They have been evaluated for CO2 capture and storage
Authors: Boodsarin Sawatlon, Alberto Fabrizio, Benjamin Meyer, Matthew D. Wodrich, Clémence Corminboeuf
Description: Energy-based screening of catalysts for various cross-coupling reactions.
Covalent organic frameworks for methane storage applications DOI 10.24435/materialscloud:2018.0003/v3
Authors: Rocío Mercado, Rueih-Sheng Fu, Aliaksandr V. Yakutovich, Leopold Talirz, Maciej Haranczyk, Berend Smit
Description: A database of 70k two- and three-dimensional covalent organic frameworks, screened for methane storage.
TopoMat: a database of high-throughput first-principles calculations of topological materials DOI 10.24435/materialscloud:2019.0019/v1
Authors: Gabriel Autès, QuanSheng Wu, Nicolas Mounet, Oleg V. Yazyev
Description: The database contains the results of high-throughput first-principles screening
of known crystal structures for topological materials (topological insulators,
Dirac and Weyl semimetals, etc.). If you use this work please cite
the following publication in progress: G. Autès, Q. S. Wu, N. Mounet, O. V. Yazyev,
“TopoMat: a database of high-throughput first-principles
calculations of topological materials”, in preparation (2018).