https://github.com/fxcoudert/symmol

SYMMOL: a program to find the maximum symmetry group in an atom cluster
https://github.com/fxcoudert/symmol

Last synced: 4 days ago
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SYMMOL: a program to find the maximum symmetry group in an atom cluster

• Host: GitHub
• URL: https://github.com/fxcoudert/symmol
• Owner: fxcoudert
• Created: 2020-05-03T13:50:27.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2020-05-04T19:48:15.000Z (over 4 years ago)
• Last Synced: 2024-06-13T12:52:05.456Z (5 months ago)
• Language: Fortran
• Size: 282 KB
• Stars: 6
• Watchers: 2
• Forks: 3
• Open Issues: 1
• Metadata Files:
  • Readme: README.md

Awesome Lists containing this project

README

        
# Modernizing SYMMOL

This repository contains a modernized version of the SYMMOL code, by [Tullio Pilati](http://orcid.org/0000-0002-2310-2005) and [Alessandra Forni](https://scholar.google.com/citations?user=qZpOIqcAAAAJ).

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