4 papers
SALTED: a symmetry-adapted machine-learning program for predicting electron-densities in molecules and materials
Zekun Lou, Alan M. Lewis, Théophane Bernhard +5
SALTED provides an open-source Python package for machine learning the quantum-mechanical electron density, , in molecular and condensed-phase systems based on input…
Long-Range Machine Learning of Electron Density for Twisted Bilayer Moiré Materials
Zekun Lou, Alan M. Lewis, Mariana Rossi
Moiré superlattices in two-dimensional (2D) materials exhibit rich quantum phenomena, but ab initio modelling of these systems remains computationally prohibitive. Existing machine…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Self-consistent Validation for Machine Learning Electronic Structure
Gengyuan Hu, Gengchen Wei, Zekun Lou +4
Machine learning has emerged as a significant approach to efficiently tackle electronic structure problems. Despite its potential, there is less guarantee for the model to generali…