5 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Unveiling the Core of Materials Properties via SISSO and Sensitivity Analysis
Lucas Foppa, Matthias Scheffler
Interpretable AI can reveal physical principles governing intricate materials properties by uncovering explicit relationships between physical parameters and target properties. The…
A Critical Examination of Active Learning Workflows in Materials Science
Akhil S. Nair, Lucas Foppa
Active learning (AL) plays a critical role in materials science, enabling applications such as the construction of machine-learning interatomic potentials for atomistic simulations…
Materials Database from All-electron Hybrid Functional DFT Calculations
Akhil S. Nair, Lucas Foppa, Matthias Scheffler
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases…
Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis
Akhil S. Nair, Lucas Foppa, Matthias Scheffler
The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these…