Publications de Carl Simon Adorf

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Marnik Bercx, Carl Simon Adorf, Elena Gazzarrini

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Nature Portfolio2024

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds (vol 10, 73, 2024 )

Nicola Marzari, Marnik Bercx, Carl Simon Adorf, Elena Gazzarrini

Nature Portfolio2024

AiiDAlab - an ecosystem for developing, executing, and sharing scientific workflows

Berend Smit, Nicola Marzari, Giovanni Pizzi, Christoph Leopold Talirz, Aliaksandr Yakutovich, Dou Du, Casper Welzel Andersen, Carl Simon Adorf

Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time ...

ELSEVIER2021

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin, Andrea Cepellotti, Boris Kozinsky, Fernando Gargiulo, Christoph Leopold Talirz, Leonid Kahle, Aliaksandr Yakutovich

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

2020