HABIT - a program for predicting the morphology of molecular crystals
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https://data.mendeley.com/datasets/bwbw83ysgr
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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)
创建时间：
2019-11-11
