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CREST Docs

Welcome to the documentation site of {% include tooltip.html tool="CREST" tip=site.data.glossary.crest %}.

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Introduction

CREST was developed as a utility and driver program for the semiempirical quantum chemistry package xtb{{ site.data.icons.github }}. The programs name originated as an abbreviation for Conformer–Rotamer Ensemble Sampling Tool as it was developed as a program for conformational sampling at the extended tight-binding level GFN-xTB. Since then several functionalities have been added to the code. In its current state, the program provides a variety of sampling procedures, for example for improved thermochemistry, or solvation. Generally, CREST functions as an IO-based scheduler for the xtb program and as tool for analyzing structure ensembles. {: .text-justify }

This documentation aims to provide a practical installation guide and a series of example applications. Quick links to different sections of the documentation can be found below. {: .text-justify }

Quick Links

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Installation

View information on how to install CREST.

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Examples

View the example applications for CREST.

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Documentation

View the keyword documentation.

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Literature

View literature for CREST & Co.

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News

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