Claudia Draxl

Sep 19, 2023 | onlinelibrary.wiley.com | Sebastian Müller |Martin Kuban |Claudia Draxl |Jan Arne Sparka

CMS computational materials science DFT density functional theory DOS density of states NOMAD novel materials discovery PUT program under test 1 INTRODUCTION In computational materials science (CMS) both existing and hypothetical materials are simulated at the atomistic level for in-depth studies of materials properties and comparison to experimental findings.

Sep 14, 2023 | nature.com | Luca M. Ghiringhelli |Carsten Baldauf |Tristan Bereau |Christian Carbogno |Stefano Curtarolo |Claudia Draxl | +9 more

The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-data principles (Findable, Accessible, Interoperable, and Reusable) must not be too narrow.