symmol's Introduction

Modernizing SYMMOL

This repository contains a modernized version of the SYMMOL code, by Tullio Pilati and Alessandra Forni.

The software was described in this paper: “SYMMOL: a program to find the maximum symmetry group in an atom cluster, given a prefixed tolerance”, T. Pilati and A. Forni, J. Appl. Cryst. (1998). 31, 503-504, DOI: 10.1107/S0021889898002180

How is this code licensed?

I have absolutely no idea, it is not stated in the file or in the paper. I have found multiple copies of it distributed with various projects, so I am hosting it here in good faith, believing its authors intended to distribute it widely.

What is the history of this code?

The version imported in this repository was found at https://www.mtg.msm.cam.ac.uk/files/symmol.zip/view It states:

SYMMOL: Version 28.04.1998
==========================================================
By Tullio Pilati and Alessandra Forni
C.N.R. - C.S.R.S.R.C. Via Golgi, 19 I-20133 Milano Italy
E-MAIL: [email protected] (T. Pilati)
E-MAIL: [email protected] (A. Forni)
==========================================================

However, the VERSION_TXT file inside that download says:

Version october 22th 2002.

Dr. Tomoji Ozeki, Department of Chemistry and Material Science, Tokyo Institute
of Technology, noticed that the old version of SYMMOL, when treats a group with
degenerated inertia moment, does not minimize the RMS. The new version does.
The difference, in terms of RMS, is in the range 0.5*RMSold < RMSmin < RMSold;
in terms of symmetrized coordinates the difference is very small.

I am not aware of any more recent version that this.

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