Popular repositories Loading

1. defect_GNN_gen_1 defect_GNN_gen_1 Public

   Accelerating Defect Prediction in Semiconductors Using Graph Neural Networks

   Jupyter Notebook 13

2. reaxFF-LAMMPS-Script-for-Tensile-Test-Upon-Oxidation reaxFF-LAMMPS-Script-for-Tensile-Test-Upon-Oxidation Public

   This reaxFF LAMMPS script can be used to simulate the oxidation of nanomaterials, followed by cooling and thermal equilibration. Finally, tensile tests are carried out to determine how oxidation af…

   12

3. Tensile-Test-of-Functionally-Graded-Ni-Al-FGM-NW Tensile-Test-of-Functionally-Graded-Ni-Al-FGM-NW Public

   This LAMMPS script can be used for thermal equilibration of NW (nanowire) in order to remove residual stress by employing NVE, NPT, and NVT integration. Finally, tensile tests are carried out to de…

   5

4. The-Role-of-Rare-Earth-Metals-Doping-on-the-Electronic-Structure-and-Optical-Characteristics-of-ZnO The-Role-of-Rare-Earth-Metals-Doping-on-the-Electronic-Structure-and-Optical-Characteristics-of-ZnO Public

   This repository contains optimized geometries of RE alloyed ZnO. To read the respective paper- https://pubs.rsc.org/en/content/articlelanding/2022/me/d2me00093h

   1

5. DeepMSE DeepMSE Public

   Blog/Tutorial on Computational MSE && Data Science

   HTML 1

6. alignn alignn Public

   Forked from usnistgov/alignn

   Atomistic Line Graph Neural Network

   Python