-
-
### Name
Gregory Wolfe
### Email
gw2338@nyu.edu
### Dataset name
Defect GNN
### Authors
Md Habibur Rahman, Prince Gollapalli, Panayotis Manganaris, Satyesh Kumar Yadav, Ghanshyam Pilania, Brian…
-
One thing about the workflows is that we are currently unable to do any sort of "in progress" checking with the post-processing tools --- everything is ran at the end (hence post-processing).
But if …
-
Can you please tell us which python API computes "formation energy lines" and then equilibrium formation energy curve?
It is understandable how the "formation energy lines" computed from the definiti…
-
@raynol-dsouza could you please re-run the TILD results you got previously for the higher temperature of 873K? That is pure bulk, pure D03, pure B2, and Al formation energy in BCC.
It's good to hav…
-
Dear Authors,
I intend to train an ace potential for a high-entropy alloy and collected different types of data from DFT, including bulk and defective system under NVT and NPT simulations, as well …
-
Hello, I have encountered some confusion when I am trying to reproduce the formation energy of a carbon vacancy with two negative charges in diamond from your GitHub repository. After completing the c…
-
Dear Prof. I have used this method to calculate the formation of 3D materials. But, I found the energy of the perfect supercell (just VASP calculations) and the defect materials (the energy obtained b…
-
It would be really great if we can also compute the ionic contribution to the dielectric constant as done in VASP and Materials Project. Currently, we have only the so-called ion-clamped (or high-freq…
-
*Issue migrated from trac ticket # 13096*
**component:** wxHtml | **priority:** normal
#### 2011-03-28 19:17:36: ajk (Andrew Kroll) created the issue
___
In absence of a mime type and extension on…