search

MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
143 stars 47 forks source link

NEB update #804

Closed hjnpark closed 3 months ago

hjnpark commented 3 months ago

Description

  1. Images can be aligned before the NEB calculation. Aligning images will prevent atoms from getting too close to each other while spacing out the images.
  2. The optimize chain (record.final_chain()) and the Hessian of the NEB result (record.ts_hessian()) can be returned.

Changelog description

Status