Predicting Grain Boundary Segregation in Magnesium Alloys: An Atomistically Informed Machine Learning Approach

Readme

Structure file: relax_12g_mg_x150y150z150.data

ESD features files for different elements: info_*.txt

with column names header:     'id', 'x', 'y', 'z', 'Potential Energy', '$σ_{xx}$', '$σ_{yy}$', '$σ_{zz}$',     '$σ_{xy}$', '$σ_{xz}$', '$σ_{yz}$', '$σ_{h}$', 'Coordination', 'CSP',     'Atomic Volume', 'Cavity Radius', 'Surface Area', '$F_{vib}^{600K}$',     '$MSD_{vib}$', '$V_{flex}$', '$ΔF_{seg}^{vib,600K}$', '$ΔE_{seg}$',     '$ΔF_{seg}^{600K}$'

SOAP features file:  GB_SOAP_Mg.npy