HABIT - a program for predicting the morphology of molecular crystals

  • G. Clydesdale (Creator)
  • Scott R. Docherty (Contributor)
  • Kerry Roberts (Contributor)

Dataset

Description

Abstract
A FORTRAN program HABIT, which has been developed to aid in morphological predictions of molecular crystals, is described. The program generates a three-dimensional model of the crystal by translating a unit cell along the crystal directions to create a sphere limited by a user-defined radius. By a pairwise summation of the atom-atom interactions between a central molecule and all other molecules inside the sphere, the pogram calculates the lattice, slice and attachment energies. Since the at...

Title of program: HABIT
Catalogue Id: ABZL_v1_0

Nature of problem
The relationship between the internal arrangement of a crystal and its external appearance.

Versions of this program held in the CPC repository in Mendeley Data
ABZL_v1_0; HABIT; 10.1016/0010-4655(91)90040-R

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018). This dataset is supplement to 10.1016/0010-4655(91)90040-r

The files associated with this dataset are licensed under a Computer Physics Communications Journal Licence licence.

This site includes records provided by Elsevier's Data Monitor product. University of Strathclyde does not control or guarantee the accuracy, relevance, or completeness of the information contained in such records and accepts no responsibility or liability for such information.
Date made available4 Jul 2023
PublisherMendeley Data
Date of data production1991

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