3 papers
cond-mat.mtrl-sci2025
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
physics.chem-ph2024
DPA-2: a large atomic model as a multi-task learner
Duo Zhang, Xinzijian Liu, Xiangyu Zhang +40
The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demo…
cond-mat.mtrl-sci2024
Machine-Learning-Based Interatomic Potentials for Group IIB to VIA Semiconductors: Towards a Universal Model
Jianchuan Liu, Xingchen Zhang, Tao Chen +4
Rapid advancements in machine-learning methods have led to the emergence of machine-learning-based interatomic potentials as a new cutting-edge tool for simulating large systems wi…