Discover curated data sets

Curated research data sets with tailored visualizations maintained by the Materials Cloud team.

Materials Cloud three-dimensional structure database (MC3D) Data DOI 10.24435/materialscloud:rw-t0

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 structure database (MC2D) Data DOI 10.24435/materialscloud:az-b2 Data 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.

Standard solid-state pseudopotentials (SSSP)

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.

Verification of the precision of DFT implementations via AiiDA common workflows

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.

Molecular vibration explorer Data DOI 10.24435/materialscloud:p7-w6

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).

Donor-acceptor copolymers for intramolecular singlet fission Data DOI 10.24435/materialscloud:xj-9d

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.

Pyrene-based metal organic frameworks Data 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.

Kernel principle covariates regression Data DOI 10.24435/materialscloud:ay-eq

Authors: Benjamin A. Helfrecht, Rose K. Cersonsky, Guillaume Fraux, Michele Ceriotti

Description: Illustration of the Kernel Principal Covariates Regression method on various datasets.

Automated high-throughput wannierisation Data DOI 10.24435/materialscloud:dd-nz

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.

Covalent organic frameworks for carbon capture Data 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: A database of 70k two- and three-dimensional covalent organic frameworks, screened for carbon capture.

Metal-organic frameworks for carbon capture Data DOI 10.24435/materialscloud:2018.0016/v3

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.

2D topological insulators Data DOI 10.24435/materialscloud:2019.0081/v1

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 Data 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 Data DOI 10.24435/materialscloud:z6-jn

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

Cross coupling Genome Data DOI 10.24435/materialscloud:2019.0007/v3

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 Data 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 Data 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.)