Examples and Guides

The following contains an overview of all example applications of CREST.

Table of contents

• Standard Runtypes - Singlepoints, geometry optimizations and molecular dynamics.
• Sampling Applications - A collection of guides and examples for different (conformational) sampling applications.
• Specialized Runtypes - Guides and examples for the specialized runtypes and subprograms of CREST.
• TTConf Conformer Search - The tensor-train (TTConf) conformer search: what it is, how to tune it, and a worked example.
• Sorting - Sorting, comparing and filtering structure ensembles.
• Special Calculators - Energy and gradient backends beyond the built-in semiempirical methods.
• Other - This section contains an overview of utility applications.