2 papers
physics.chem-ph2025
A Software Package for Generating Robust and Accurate Potentials using the Moment Tensor Potential Framework
Josiah Roberts, Biswas Rijal, Simon Divilov +6
We present the Plan for Robust and Accurate Potentials (PRAPs), a software package for training and using moment tensor potentials (MTPs) in concert with the Machine Learned Intera…
cond-mat.mtrl-sci2024
Interfacial defect properties of high-entropy carbides: Stacking faults, Shockley partial dislocations, and a new Evans-Polanyi-Semenov relation
Samuel E. Daigle, Stefano Curtarolo, William G. Fahrenholtz +4
Using first principles calculations, {111} intrinsic stacking fault (ISF) energies in Group IVB, VB, and VIB high-entropy transition metal carbides are shown to be predictable from…