Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

How to save the structure of materials into .cif file? #126

Open
kdmsit opened this issue Jun 28, 2021 · 1 comment
Open

How to save the structure of materials into .cif file? #126

kdmsit opened this issue Jun 28, 2021 · 1 comment

Comments

@kdmsit
Copy link

kdmsit commented Jun 28, 2021

I am working on a project of materials property predictions using GNN models and I need the OQMD data in .cif file format. I am able to fetch the data from the database using QMPYRester(), but I don't know how to save them to .cif file. Could you please let me know if there is an API to do so?

Actually I am very new to this domain and being a computer scientist, struggling a bit. So your help will be really helpful.

@HoTuanLong
Copy link

Hi, have you done this issue? I am having the same problem and cannot find the solution

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants