159 citations · 166 across the 4 of their papers we have counts for
4 papers
A method for the automatic generation of a minimal basis set of structural templates for material phase-space exploration
Caja Annweiler, Simone Di Cataldo, Maurits W. Haverkort +1
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that an…
La--H hydrides: is hot superconductivity possible?
Simone Di Cataldo, Wolfgang von der Linden, Lilia Boeri
Motivated by the recent claim of hot superconductivity with critical temperatures up to 550 K in La + x hydrides (arXiv:2006.03004), we investigate the high-pressure phase diagram…
Importance of feature engineering and database selection in a machine learning model: A case study on carbon crystal structures
Franz M. Rohrhofer, Santanu Saha, Simone Di Cataldo +3
Drive towards improved performance of machine learning models has led to the creation of complex features representing a database of condensed matter systems. The complex features,…
Superconductivity in sodalite-like yttrium hydride clathrates
Christoph Heil, Simone di Cataldo, Giovanni B. Bachelet +7
We report ab-initio calculations of the superconducting properties of two high-Tc sodalite-like clathrate yttrium hydrides, YH6 and YH10, within the fully anisotropic ME theory, in…