Hai-Ping Cheng

collaborators

2 papers

cond-mat.mtrl-sci2026

Equivariant generative diffusion learns and generalizes the structural ensemble of amorphous oxides

Jun Jiang, Ian Berry, James N. Fry +1

Amorphous materials are statistical ensembles rather than definitive structures, and conventional density-functional (DFT) and machine-learned-potential simulations sample only a s…

cond-mat.mtrl-sci2025

Tuning the Magnetic Anisotropy Energy of MoS $_{2}$ -supported Mn $_{12}$ complexes by Electric Field: A First-Principles Study

Shuanglong Liu, Adam V. Bruce, Dmitry Skachkov +2

In this work, we examine low-energy adsorption configurations of four dodecanuclear manganese single-molecule magnets [Mn $_{12}$ O $_{12}$ (O $_{2}$ CR) $_{16}$ (H $_{2}$ O) $_{4}$ ] (Mn $_{12}$ ), w…

Equivariant generative diffusion learns and generalizes the structural ensemble of amorphous oxides

Tuning the Magnetic Anisotropy Energy of MoS2​-supported Mn12​ complexes by Electric Field: A First-Principles Study

Tuning the Magnetic Anisotropy Energy of MoS $_{2}$ -supported Mn $_{12}$ complexes by Electric Field: A First-Principles Study