3 papers
cond-mat.mtrl-sci2026
Electronic structure and oxidation states in high-pressure synthesized isostructural CeCN and TbCN
Amanda Ehn, Florian Trybel, Talha Bin Masood +2
Understanding the behavior of 4 electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the elect…
cond-mat.mtrl-sci2026
Symmetry-restricted energy landscapes as a benchmark for machine learned interatomic potentials
Abhijith S Parackal, Rickard Armiento, Florian Trybel
Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. In…
cond-mat.mtrl-sci2026
Screening 39 billion protostructures for materials discovery
Abhijith S Parackal, Florian Trybel, Felix Andreas Faber +1
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals tha…