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Some Visualization Software
Some Visualization Software
Dear members of the ACS community,
As a sequel of the previous document "Some Simulation Software" I would like to share a potpourri of some of the interesting visualization software I have encountered and worked with.
As always, I hope that theoretical chemists could share their experiences with some of them and feel free to expand this short list.
Following is a summary, that will be completed and improved at a later date (it surely contain some mistakes and should be considered as nothing more than a draft for now).
Software (& link) | License | Free | Source Dev | Release date version | Language | MM FF1 | One interest (subjective) |
|---|---|---|---|---|---|---|---|
| AVOGADRO | GPL | Y | Y | 2016-06 v1.2.0 | Py C++ | Y | Available, complete package. |
| CHEMOFFICE | COM | N2 | N | 2018-04 v17.1 | ? | Y | 2D structure editing, complete. |
| GABEDIT | SITE/BSD | Y | Y | 2017-07 v2.5.0 | C | Y | batch interface with many codes. |
| GDIS | GPL | Y | Y | 2015-02 v0.91 | C | N | easy to contribute, and fast3. |
| GHEMICAL | GPL | Y | Y | 2011-10 v3.0.0 | C++ | Y | interface with mpqc, 3D MM. |
| JMOL | LGPL | Y | Y | 2018-06 v14.29.17 | JAVA | N | can be embedded in web pages. |
| MOLDEN | SITE/COM | N4 | N | 2018-05 v5.8 | F | Y | integration with Gaussian. |
| PLATON | SITE | N5 | N | 2018-06 - | C F95 | Y | best B&W chemical structures. |
| POWDERCELL | SITE | N5 | N | 2000s v2.4 | Pasc. | N | old6, simple XRD pattern to structure. |
| RASMOL | GPL | Y | Y | 2011-05 v2.7.5.2 | C | N | simple display program. |
| VESTA | SITE | N7 | N | 2018-03 v3.4.4 | C++ | N | crystal generation. |
| VMD | SITE | Y | N8 | 2016-11 v1.9.3 | C++ CUDA | Y | GPU acceleration, plugins. |
| XCRYSDEN | GPL | Y | N | 2014-06 v1.5.60 | C F | N | display primitive Brillouin zone |
1 Molecular Mechanics / Force Field: Allows to quickly optimize a "hand drawn" molecule into a reasonable structure.
2 Some trial software program (for 14 days) exists.
3 As a disclaimer, I am currently collaborating on the elaboration of GDIS.
4 Free for non-profit organizations and academic users.
5 Free for academic use.
6 While the software dates from 2000s it is still widespread and cited in 2018, (also a good educational material).
7 Free for academic, scientific, educational, and non-commercial users.
8 CVS access on request only.
Glossary:
Licenses:
COM - commercial
SITE - on-site license
GPL - general public license
LGPL - lesser GPL
BSD - Berkley software distribution
Language:
F - FORTRAN language (usually a mix with 77 and 90 version)
C - C language
C++ - C++ language
Py - Python language
Pasc. - Pascal language
CUDA - NVIDIA GPGPU language
I really hope that, similarly to the previous document, you will find this content to be of interest among ACS community.
-- Hubert OKADOME VALENCIA