ls_repo_VSe2.zip

A Quantum Monte Carlo study of the structural, energetic, and magnetic properties of two-dimensional (2D) H and T phase VSe2: Line-search data and analysis Published in Journal of Physical Chemistry Letters (2023) https://arxiv.org/abs/2301.11404 Authors: Daniel Wines, Juha Tiihonen, Kayahan Saritas, Jaron T. Krogel and Can Ataca Author of the data repository: Juha Tiihonen This small data repository contains data and scripts to reproduce geometry relaxation of two-dimensional VSe2 in H and T phases using a line-search tool. The repository has three directories with the following contents: src/ source code for the line-search tool, referred here as the software ls_data/ production data of the line-search iteration and analysis postproc/ postprocessing scripts and figures