HABIT - a program for predicting the morphology of molecular crystals

Published: 1 January 1991| Version 1 | DOI: 10.17632/bwbw83ysgr.1
G. Clydesdale, R. Docherty, K.J. Roberts


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)



Crystallography, Computational Physics