CDE: Chemistry discovery engine

CDE is a set of fortran routines which implements several different calculation types associated with chemical reaction-path analysis.

CDE can perform several types of calculations, including:

• Single-ended Graph-driven sampling for chemical reactions,
• Double-ended mechanism searching,
• Generation of initial approximate MEPs connecting user-defined reactant and product structures using a variety of methods, including linear interpolation and image-dependent pair potential (IDPP) method.
• Nudged elastic band calculations for refinement of chemical reaction paths.

CDE interfaces with several external programs to perform energy evaluations and geometry optimization, including:

• ORCA
• Psi-4
• LAMMPS
• DFTB+
• Molpro

The graph-driven sampling of reaction-paths implemented in CDE is initially described in the following articles:

• Automated prediction of catalytic mechanism and rate law using graph-based reaction path sampling, S. Habershon, Journal of chemical theory and computation 12 (4), 1786-1798
• Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis, S Habershon, Journal of chemical physics 143 (9), 094106