leeping / geomeTRIC

Geometry optimization code that includes the TRIC coordinate system
https://geometric.readthedocs.io/
Other
158 stars 68 forks source link

NEB spacing out images #200

Closed hjnpark closed 7 months ago

hjnpark commented 7 months ago

When there are significant spacing differences between images, geomeTRIC attempts to even out the spaces. If it cannot space out the images within a given iteration, NEB will be performed with the last iterated chain rather than raising an error.