Machine-learning accelerated prediction of two-dimensional conventional superconductors

Thalis H. B. Silva, Théo Cavignac, Tiago F. T. Cerqueira, Hai-Chen Wang, Miguel A. L. Marques:
Materials Horizons (2025)

Universal machine learning interatomic potentials are ready for phonons

Antoine Loew, Dewen Sun, Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques:
npj Computational Materials (2025)

Assessing Exchange-Correlation Functionals for Accurate Densities of Solids

Ayoub Aouina, Pedro Borlido, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2024)

Computational prediction and characterization of CuI-based ternary p-type transparent conductors

Michael Seifert, Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Journal of Materials Chemistry C (2024)

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Matthew L. Evans, Johan Bergsma, Andrius Merkys, Casper W. Andersen, Oskar B. Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M. Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, Rodrigo Domínguez García, Hagen Eckert, Kristjan Eimre, María Elena Fuentes Montero, Adam M. Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles Duarte, Jacob Pietryga, Ji Qi, Felipe de Jesús Trejo Carrillo, Antanas Vaitkus, Jusong Yu, Adam Zettel, Pedro Baptista Castro, Johan Carlsson, Tiago F. T. Cerqueira, Simon Divilov, Hamidreza Hajiyani, Felix Hanke, Kevin Jose, Corey Oses, Janosh Riebesell, Jonathan Schmidt, Donald Winston, Christen Xie, Xiaoyu Yang, Sara Bonella, Silvana Botti, Stefano Curtarolo, Claudia Draxl, Luis Edmundo Fuentes Cobas, Adam Hospital, Zi-Kui Liu, Miguel A. L. Marques, Nicola Marzari, Andrew J. Morris, Shyue Ping Ong, Modesto Orozco, Kristin A. Persson, Kristian S. Thygesen, Chris Wolverton, Markus Scheidgen, Cormac Toher, Gareth J. Conduit, Giovanni Pizzi, Saulius Gražulis, Gian-Marco Rignanese, Rickard Armiento:
Digital Discovery (2024)

Exploring flat-band properties in two-dimensional M3QX7 compounds

Hai-Chen Wang, Tomáš Rauch, Andres Tellez-Mora, Ludger Wirtz, Aldo H. Romero, Miguel A. L. Marques:
Physical Chemistry Chemical Physics (2024)

Improving machine-learning models in materials science through large datasets

Jonathan Schmidt, Tiago F.T. Cerqueira, Aldo H. Romero, Antoine Loew, Fabian Jäger, Hai-Chen Wang, Silvana Botti, Miguel A.L. Marques:
Materials Today Physics (2024)

Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds

Antonio Sanna, Tiago F. T. Cerqueira, Yue-Wen Fang, Ion Errea, Alfred Ludwig, Miguel A. L. Marques:
npj Computational Materials (2024)

Prediction of high- Tc superconductivity in ternary actinium beryllium hydrides at low pressure

Kun Gao, Wenwen Cui, Jingming Shi, Artur P. Durajski, Jian Hao, Silvana Botti, Miguel A. L. Marques, Yinwei Li:
Physical Review B (2024)

Ruddlesden-Popper Oxyfluorides La2Ni1-xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Structure

Jonas Jacobs, Hai-Chen Wang, Miguel A. L. Marques, Ke Xu, Jörn Günne, Stefan G. Ebbinghaus:
Inorganic Chemistry (2024)

Ruddlesden-Popper Oxyfluorides La2Ni1-xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Thermal Stability and Magnetic Properties

Jonas Jacobs, Hai-Chen Wang, Miguel A. L. Marques, Stefan G. Ebbinghaus:
Inorganic Chemistry (2024)

Sampling the Materials Space for Conventional Superconducting Compounds

Tiago F. T. Cerqueira, Antonio Sanna, Miguel A. L. Marques:
Advanced Materials (2024)

Searching Materials Space for Hydride Superconductors at Ambient Pressure

Tiago F. T. Cerqueira, Yue-Wen Fang, Ion Errea, Antonio Sanna, Miguel A. L. Marques:
Advanced Functional Materials (2024)

Training machine learning interatomic potentials for accurate phonon properties

Antoine Loew, Hai-Chen Wang, Tiago F T Cerqueira, Miguel A L Marques:
Machine Learning: Science and Technology (2024)

Homogeneous electron liquid in arbitrary dimensions beyond the random phase approximation

L.V. Duc Pham, Pascal Sattler, Miguel A L Marques, Carlos L Benavides-Riveros:
New Journal of Physics (2023)

Machine learning guided high-throughput search of non-oxide garnets

Jonathan Schmidt, Hai-Chen Wang, Georg Schmidt, Miguel A. L. Marques:
npj Computational Materials (2023)

Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials

Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pedro Borlido, Pedro J. M. A. Carriço, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques:
Advanced Materials (2023)

Reproducibility of density functional approximations: How new functionals should be reported

Susi Lehtola, Miguel A. L. Marques:
Journal of Chemical Physics (2023)

Searching for ductile superconducting Heusler X2YZ compounds

Noah Hoffmann, Tiago F. T. Cerqueira, Pedro Borlido, Antonio Sanna, Jonathan Schmidt, Miguel A. L. Marques:
npj Computational Materials (2023)

Symmetry-based computational search for novel binary and ternary 2D materials

Hai-Chen Wang, Jonathan Schmidt, Miguel A L Marques, Ludger Wirtz, Aldo H Romero:
2D Materials (2023)

Transfer learning on large datasets for the accurate prediction of material properties

Noah Hoffmann, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques:
Digital Discovery (2023)

Two-Dimensional Noble Metal Chalcogenides in the Frustrated Snub-Square Lattice

Hai-Chen Wang, Ahmad W. Huran, Miguel A. L. Marques, Muralidhar Nalabothula, Ludger Wirtz, Zachary Romestan, Aldo H. Romero:
Journal of Physical Chemistry Letters (2023)

A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals

Jonathan Schmidt, Hai-Chen Wang, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques:
Scientific Data (2022)

Computational screening of materials with extreme gap deformation potentials

Pedro Borlido, Jonathan Schmidt, Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques:
npj Computational Materials (2022)

Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study

Arghya Ghosh, Subrata Jana, Tomáš Rauch, Fabien Tran, Miguel A. L. Marques, Silvana Botti, Lucian A. Constantin, Manish K. Niranjan, Prasanjit Samal:
Journal of Chemical Physics (2022)