382 citations · 440 across the 5 of their papers we have counts for
6 papers
Ranking the Synthesizability of Hypothetical Zeolites with the Sorting Hat
Benjamin A. Helfrecht, Giovanni Pireddu, Rocio Semino +2
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of distinct siliceous networks can be generated by computer-aided…
Improving Sample and Feature Selection with Principal Covariates Regression
Rose K. Cersonsky, Benjamin A. Helfrecht, Edgar A. Engel +1
Selecting the most relevant features and samples out of a large set of candidates is a task that occurs very often in the context of automated data analysis, where it can be used t…
Structure-Property Maps with Kernel Principal Covariates Regression
Benjamin A. Helfrecht, Rose K. Cersonsky, Guillaume Fraux +1
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building supervised…
A New Kind of Atlas of Zeolite Building Blocks
Benjamin A. Helfrecht, Rocio Semino, Giovanni Pireddu +2
We have analysed structural motifs in the Deem database of hypothetical zeolites, to investigate whether the structural diversity found in this database can be well-represented by…
Ionic conductivity enhacements and low temperature synthesis of Li7La3Zr2O12 garnets by Bi aliovalent substitutions
Derek K. Schwanz, Andres Villa, Mahalingam Balasubramanian +2
We report on a novel approach to synthesize cubic-phase fast ionic conducting garnet-type solid state electrolytes based on Bi doped Li7La3Zr2O12 (LLZO). Bi aliovalent substitution…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…