3 papers
cond-mat.mtrl-sci2026
ALKEMIE Agent: an autonomous platform for computational materials design
Hongfu Huang, Yuzhe Li, Ao Xu +14
Despite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented…
cond-mat.mtrl-sci2026
AI2Pot: A scalable and unified framework for machine-learning interatomic potential development and large-scale molecular dynamic simulations
Hanyu Liu, Linggang Zhu, Xuanguang Zhang +3
Machine-learning interatomic potentials (MLIPs) bridge the accuracy of first-principles calculations and the efficiency required for large-scale molecular dynamics (MD) simulations…
cond-mat.mtrl-sci2026
Hidden ordered compound-layer and its tailoring of the electronic/optical property in Ge2Sb2SexTe5-x alloys
Chenxu Yu, Linggang Zhu, Hanyu Liu +4
Ge2Sb2SexTe5-x (GSST) alloys represent an emerging class of phase-change materials for integrated photonics. However, the microscopic origins underlying their superior performance…