2 citations · 2 across the 2 of their papers we have counts for
5 papers
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…
GMXPolymer: a generated polymerization algorithm based on GROMACS
Jianchuan Liu, Haiyan Lin, Xun Li
This work introduces a method for generating generalized structures of amorphous polymers using simulated polymerization and molecular dynamics equilibration, with a particular foc…
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…
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…
A Spin-dependent Machine Learning Framework for Transition Metal Oxide Battery Cathode Materials
Taiping Hu, Teng Yang, Jianchuan Liu +9
Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dyna…