search

isayev / ASE_ANI

ANI-1 neural net potential with python interface (ASE)
MIT License
220 stars 56 forks source link

IRC initial release #3

Closed zubatyuk closed 7 years ago

zubatyuk commented 7 years ago

Implemented SG2 schema for IRC. Still has problems with hessian update, so effectively first-order for now.