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18 votes

GUIs for Quantum Chemistry... Where are they?

My answer to "GUI for DFT calculations" is a good introduction to my stance on this issue, but I will address your more specific questions here. First for some preliminaries: Software ...
Nike Dattani - No Free Time's user avatar
16 votes
Accepted

GUIs for Quantum Chemistry... Where are they?

Gaussian has Gaussview, QChem has IQMol, Schrodinger has Maestro, Quantum ATK and BIOVIA Material Studio each have their own GUI. Notice, that both the program and GUI in these cases are paid products ...
Tyberius's user avatar
  • 15.5k
15 votes
Accepted

How can I use a GUI on a supercomputer?

I prefer to just download the data from the remote disks and then do the plots on my own local machine, which has all of my favorite tools for post-processing my data. I understand that this can be ...
Nike Dattani - No Free Time's user avatar
14 votes

Is there a (free) GUI to setup transport calculations using SIESTA?

They do not have an easy interface, however, there are some tutorials and examples that can be used, you can use as an input parameter: github.com/siesta-project/tutorials. The input file is in .fdf,...
Denner Ferreira's user avatar
13 votes

Is there a (free) GUI to setup transport calculations using SIESTA?

This is not the exact response to your question, but I would like to present a very good youtube channel QuantumNerd. Its content is vast and interesting, concerning materials simulation. Recently, he ...
Anibal Bezerra's user avatar
13 votes

How can I use a GUI on a supercomputer?

It would probably be easier to use some software such as WinSCP. It allows you to select the location on your remote system and synchronise with the local system by matching either the time stamp or ...
PBH's user avatar
  • 2,653
9 votes

GUIs for Quantum Chemistry... Where are they?

As two people asked me to convert a comment to an answer, voilà: The notion of an "easy to use, spits out the result GUI" is an "industry approach" where obtaining a result matters ...
DetlevCM's user avatar
  • 621
8 votes

GUIs for Quantum Chemistry... Where are they?

As mentioned by other answers, there are multiple programs already. Certainly what you describe, is why I created Avogadro in the first place. A program that makes it easy to build molecules, ...
Geoff Hutchison's user avatar
8 votes

GUIs for Quantum Chemistry... Where are they?

There are quite a few graphical programs for quantum chemistry programs. The problem is that, as a rule, you need several of them at once. Each small subtask has its own program. There are programs ...
Sergey Sozykin's user avatar
8 votes

GUIs for Quantum Chemistry... Where are they?

The commandline scales, a GUI doesn't There have been some excellent answers so far, but I'd like to add a general one. I'm a computational biology researcher, so different field, but we spend ...
lupe's user avatar
  • 211
8 votes

GUIs for Quantum Chemistry... Where are they?

I come from an entirely different academic field and my answer is based on what I've seen across a variety of disciplines and my experience with software development. You can essentially break down ...
anjama's user avatar
  • 181
7 votes

Is there a (free) GUI to setup transport calculations using SIESTA?

GUI4dft - A SIESTA oriented GUI GUI4dft is a new Graphical User Interface for Density Functional Theory for users of SIESTA. GUI4dft is written in Python language, falls under an MIT license and is ...
Thomas's user avatar
  • 9,132
7 votes

How to delete a selection with Avogadro2 (Ubuntu 20.x)?

Yes, I saw your post on the forum - not sure why that commit didn't make it in, but I have a pull-request now. The long and short is that while the main "guts" of Avogadro 2 are finished, ...
Geoff Hutchison's user avatar
7 votes

Free Graphical User Interface to prepare inputs for LAMMPS

I’m currently working on something like this. It is called Atomify, and runs lammps, visualization and analysis in Python purely in the web browser. You can take a look at https://andeplane.github.io/...
Anders Hafreager's user avatar
6 votes

A python compatible GUI chemical drawing library/software

You can use RDkit to draw 2D structures of molecules. You can use RDkit + py3Dmol to draw 3d structures of molecules. You can install them with pip like this: ...
Vandan Revanur's user avatar
6 votes

How to delete a selection with Avogadro2 (Ubuntu 20.x)?

In the meantime I have found a couple of solutions and I am listing them here for other users, as frankly not many packages allow to easily (via mouse) select atoms and delete them. you can use ...
gluuke's user avatar
  • 493
5 votes

GUIs for Quantum Chemistry... Where are they?

Another software that comes with a GUI is WIEN2k with its W2web web-interface. This interface is convenient for beginners, which I know because I had a course about wien2k when I had no idea about ...
And's user avatar
  • 403
5 votes

How can I use a GUI on a supercomputer?

To address your specific question: No, you don't always have to download everything locally. VASP creates a lot of different output files and sometimes (most of the times?) you only need some of those....
And's user avatar
  • 403
4 votes

GUI for DFT calculations

Yesterday I was browsing the webpage of the biologist Logan Donaldson and agree 100% with this quote: "As structural studies also have a computational component, a willingness to use computers (...
Nike Dattani - No Free Time's user avatar
3 votes

GUIs for Quantum Chemistry... Where are they?

When I was a grad student, I mostly used used Molden for interactive visualization. I used Mathematica code I wrote myself for generating input files for VASP and Gaussian, and used Mathematica for ...
Scott Centoni's user avatar
3 votes
Accepted

Why does BURAI give the correct output file but wrong graph?

TL;DR The results obtained by OP from BURAI has been independently verified to be correct using the attached Python script, and by redoing the calculation with cell vectors and positions set ...
Hemanth Haridas's user avatar
1 vote

A python compatible GUI chemical drawing library/software

You may be interested in the venerable JSME, used by web applications like WebMO and the Automated Topology Builder, or SketChem which is now in development.
Shern Ren Tee's user avatar
1 vote

Error when using pycotem to index an electron diffraction pattern?

The corresponding issue for this was closed on Github. According to the package author, mompiou: It seems to me that the error comes from the fact that you forgot to select a measurement in the ...

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