Automated generation of structure datasets for machine learning potentials and alloysnpj Computational MaterialsIF11.92025-06-070OAAI
From electrons to phase diagrams with machine learning potentials using pyiron based automated workflowsNPJ COMPUTATIONAL MATERIALSIF11.92024-11-171OA
Extracting free energies from local composition fluctuations in solids: A frequency distribution analysis of simulated atom probe data obtained by TAPSimACTA MATERIALIAIF9.32024-05-010OA
Quantifying free energies through local composition fluctuations in binary solid solutions: A proof-of-concept study using atomistic embedded-atom simulationsACTA MATERIALIAIF9.32024-04-011OA
Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond modelPHYSICAL REVIEW BIF3.72024-02-201OA
Dislocation-assisted particle dissolution: A new hypothesis for abnormal growth of Goss grains in grain-oriented electrical steelsACTA MATERIALIAIF9.32023-10-0112PRE
Systematic atomic structure datasets for machine learning potentials: Application to defects in magnesiumPHYSICAL REVIEW BIF3.72023-03-1316OA