Efficient modelling of ionic and electronic interactions by resistive memory- based reservoir graph neural network

Dataset and Code for the resistive memory-based reservoir graph neural network. References: 1. C.W. Park, M. Kornbluth, J. Vandermause, C. Wolverton, B. Kozinsky, J.P. Mailoa, Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture, npj Comput. Mater. 7(1) (2021) 73. https://github.com/ken2403/gnnff.git 2. H. Li, Z. Wang, N. Zou, M. Ye, R. Xu, X. Gong, W. Duan, Y. Xu, Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation, Nat. Comput. Sci. 2(6) (2022) 367-377. https://github.com/mzjb/DeepH-pack.git 3. D. Pfau, J.S. Spencer, A.G.D.G. Matthews, W.M.C. Foulkes, Ab initio solution of the many-electron Schrödinger equation with deep neural networks, Phys. Rev. Res. 2(3) (2020) 033429. https://github.com/google-deepmind/ferminet.git All the code is extended based on the above references, with the primary goal of deploying these models onto hardware systems based on resistive memory chips. Thanks to the original authors for their generous sharing. If you need to use the codes, please refer to the original version of the code and literature.