Questions tagged [open-source]

For questions seeking open source software or databases to solve a modeling problem.

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35 votes
5 answers
10k views

What is a good replacement for Gaussian?

When I started studying computational chemistry (circa 2007), my supervisor used to tell me about the controversy surrounding Gaussian, Inc. regarding the banning of researchers involved in the ...
1__'s user avatar
  • 513
27 votes
9 answers
5k views

Which Linux distribution is best for Matter Modeling?

In some science fields there are efforts to provide customized distributions, so you can get a productive environment with minimum set-up overhead. For example, in high energy particle physics, we ...
ksousa's user avatar
  • 4,108
19 votes
2 answers
2k views

How can I create a .CIF file from x-ray diffraction data in a paper, for compound not found in crystallographic database

I tried to recover a .CIF file (Crystallographic Information File) with the crystal structure for the compound discussed in a paper by Reuter et. al.[1], strontium hydroxide octahydrate - $\ce{Sr(OH)2·...
ksousa's user avatar
  • 4,108
24 votes
3 answers
11k views

Since MKL is not optimized for AMD hardware, should I use a math library specific to AMD, or would an open-source one be just as good?

The codes for quantum mechanical calculations make heavy use of linear algebra, and it seems most of them delegate this task to time-tested and highly optimized libraries, instead of trying to deploy ...
ksousa's user avatar
  • 4,108
18 votes
2 answers
2k views

What is the cutting edge for open-source Force-Field generation?

The adoption of atom-typing allowed for the creation of incredibly widely used force-fields (FF) such as GROMOS/AMBER/OPLS and many more. Because of the assumptions ...
B. Kelly's user avatar
  • 4,366
20 votes
2 answers
295 views

Is there any complete list of open source hubs specifically designed for materials modeling and computational materials science?

Several years ago, I became familiar with nanoHUB for accessing open-source codes and software specifically for computational materials science at the nano-scale as well as PFHub that gives you access ...
Mithridates the Great's user avatar
17 votes
4 answers
452 views

Are there any open source software for calculating the rotational and translational entropy of molecules?

What is a good open source software for calculating the rotational and translational entropy of molecules? The National Institute of Standards and Technology does not provide standard molar entropy ...
ericwalk's user avatar
  • 269
14 votes
1 answer
3k views

How to do spin polarization calculations using Quantum ESPRESSO?

I am currently new to DFT calculations in Quantum ESPRESSO. Though, I have read some research papers for determining spin polarization and Half-metallicity in certain Heusler alloys. These research ...
UJM's user avatar
  • 2,601
13 votes
5 answers
9k views

How to know optimal K-points grid values for good DFT calculation?

I am doing DFT calculations with pw.x executable in Quantum Espresso. For this we have to choose right K-points grid in order to perform error-less calculation. But I have no idea about how can I ...
UJM's user avatar
  • 2,601
10 votes
4 answers
2k views

Codes for post-processing Gaussian cube files?

I have generated MOs of a molecular system and I need to recreate its electronic density via $\rho(r)=\sum_{A_i}|\psi_i(\mathbf{r})|^2$ where $A$ is a set of occupied MOs. I am trying to do this via ...
mykd's user avatar
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9 votes
1 answer
461 views

Why is the planewave codes ecosystem healthier on free/opensource software adoption, when compared to codes supporting atom-centered orbitals?

Regarding the branch of matter modeling that deals with electronic structure methods, I think we can divide it in two camps: Those who work mostly with planewave-based software, geared towards ...
ksousa's user avatar
  • 4,108
8 votes
1 answer
403 views

How may I install the latest version of a software?

This is a follow-up of my previous question here: How to address 'saveGraphic: Method not found' error in automating the generation of figures in avogadro using Python?, at which I was told to ...
Aimun Jawed's user avatar
7 votes
3 answers
525 views

Open source FCI solvers for exact diagonalization of the many-electron Hamiltonian

What open source solvers (according to the generally accepted Open Source Definition i.e. licensed under a valid open source license) are available for full configuration interaction calculations? ...
Susi Lehtola's user avatar
  • 19.1k