PASTA: Python Algorithms for Searching Transition stAtes.

Sudipta Kundu Satadeep Bhattacharjee Seung-Cheol Lee Manish Jain

Published in: Comput. Phys. Commun. (2018)

Keyphrases

computationally efficient
orders of magnitude
times faster
data sets
genetic algorithm
learning algorithm
lower bound
computational cost
recently developed
real time
case study
data structure
optimization problems
theoretical analysis
computationally expensive
graph theory