geom_opt.py

This module get list of all .xyz files in input path, optimize the input structures using GFN2-xTB method using BFGS algorithm and store the result with optimized structures with struc.xyz in output path.

Parameter / Method	Tool	Description
XTB	ASE	xtb calculator in ASE, an extended semiempirical tight-binding model.
BFGS	ASE	Local optimization algorithm in ASE.
write_xyz	Dandelion	Store Atom object in the ‘.xyz’ file format.