Modulated automation of cluster expansion based on atomate2 and Jobflow
-
Updated
May 28, 2024 - Python
Modulated automation of cluster expansion based on atomate2 and Jobflow
Code and experiments accompanying our paper Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties at NeurIPS 2022
This repository contains the LAMMPS and python scripts created from the ground-up, along with the most important data, to conduct a thorough analysis of the Thermal Rectification (TR) in semi-stochastically generated atomistic models of polycrystalline graphene with graded grain size variation - using Molecular Dynamics & mapping of phonon modes.
Domain ontology for atomistic and electronic modelling
ASD2VTK is a Python tool that enables the conversion of output data from UppASD simulations to VTK files for easy visualization and post-processing in Paraview.
Add a description, image, and links to the atomistic-modelling topic page so that developers can more easily learn about it.
To associate your repository with the atomistic-modelling topic, visit your repo's landing page and select "manage topics."