3
$\begingroup$

I want a simple phonon dispersion calculation, the lighter the program the better I do not want to install some huge package like QuantumExpresso just for that. Another way would be to find a database with phonon dispersion data for different materials, it's there any?

$\endgroup$

1 Answer 1

2
$\begingroup$

The Materials Project

Harnessing the power of supercomputing and state-of-the-art methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials.

The Materials Project API

The Materials Project API allows anyone to have direct access to current, up-to-date information from the Materials Project database in a structured way.

This allows for analysis, development of automated tools, machine learning, downloading personal copies of the Materials Project database and more on a large scale.

The API is offered with the hopes of making Materials Project data more useful to you. We want you to use our data! As such, the API is offered free-of-charge and we support several tools to help you get started.

Example of phonon dispersion for $\ce{GaAs}$: enter image description here

$\endgroup$
9
  • $\begingroup$ That seems great. Could you point me in the direction of a relevant tutorial? $\endgroup$ Commented Nov 3, 2022 at 14:54
  • $\begingroup$ I think that the best is to look at the project site. You will get a better info from there. $\endgroup$
    – Camps
    Commented Nov 3, 2022 at 14:55
  • $\begingroup$ It is great. Do you know if it is possible to extract the data from the graph without all the molecular calculations formatting? $\endgroup$ Commented Nov 3, 2022 at 15:08
  • $\begingroup$ @Mauricio please post a new question for that. This question has been answered here already. Also, I'm curious why you didn't upvote the answer when you clicked "accept"? $\endgroup$ Commented Nov 3, 2022 at 16:17
  • 1
    $\begingroup$ @Mauricio Even for related questions, unless they are really small clarifications, its generally better to have them as a separate post and link back to the previous question/answer for context. You can even alert the user you think might be able to answer by linking the new question in a comment. The benefit of a new question is that its much easier for future users to find this information than if it were it buried in the comments to a (semi-)related question/answer. $\endgroup$
    – Tyberius
    Commented Nov 4, 2022 at 15:51

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .