Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids

28 October 2022

Papers citing "Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids"

6 / 6 papers shown

Title
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems Yunyang Li Zaishuo Xia Lin Huang Xinran Wei Han Yang ... Zun Wang Chang-Shu Liu Jia Zhang Bin Shao Mark B. Gerstein 77 0 0 26 Feb 2025
Universal Machine Learning Kohn-Sham Hamiltonian for Materials Yang Zhong Hongyu Yu Ji-Hui Yang Xingyu Guo Hongjun Xiang X. Gong 20 17 0 14 Feb 2024
General time-reversal equivariant neural network potential for magnetic materials Hongyu Yu Boyu Liu Yang Zhong Liangliang Hong Jun-zhong Ji Changsong Xu X. Gong Hongjun Xiang 20 2 0 21 Nov 2022
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 212 232 0 12 Oct 2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 171 246 0 01 May 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 203 1,238 0 08 Jan 2021