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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)

LicenseFree

Source

Dev

Release date
version
Language

MM

FF1

One interest

(subjective)

AVOGADROGPLYY2016-06 v1.2.0Py C++YAvailable, complete package.
CHEMOFFICECOMN2N2018-04 v17.1?Y2D structure editing, complete.
GABEDITSITE/BSDYY2017-07 v2.5.0CYbatch interface with many codes.
GDISGPLYY2015-02 v0.91CNeasy to contribute, and fast3.
GHEMICALGPLYY2011-10 v3.0.0C++Yinterface with mpqc, 3D MM.
JMOLLGPLYY2018-06 v14.29.17JAVANcan be embedded in web pages.
MOLDENSITE/COMN4N2018-05 v5.8FYintegration with Gaussian.
PLATONSITEN5N2018-06 -C F95Ybest B&W chemical structures.
POWDERCELLSITEN5N2000s v2.4Pasc.Nold6, simple XRD pattern to structure.
RASMOLGPLYY2011-05 v2.7.5.2CNsimple display program.
VESTASITEN7N2018-03 v3.4.4C++Ncrystal generation.
VMDSITEYN82016-11 v1.9.3C++ CUDAYGPU acceleration, plugins.
XCRYSDENGPLYN2014-06 v1.5.60C FNdisplay 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

Comments

Greetings, and thank you for stepping into the world of insightful journalism with me, Misty Severi. I am a dedicated news reporter with a profound passion for delivering accurate and compelling stories that resonate with the public. My journey in the field of news reporting began early in life, fueled by an innate curiosity about the events shaping our world. This childhood curiosity evolved into a deep-seated desire to share impactful stories that matter.