A phonon irreducible representations calculator
-
Updated
Apr 11, 2024 - Mathematica
#
phonon-calculation
Here are 8 public repositories matching this topic...
A simple walkthrough and template for NEB runs on VASP.
-
Updated
Jan 28, 2022 - Shell
Vizualisation of Atomic Contributions to Phonon Modes
-
Updated
Nov 6, 2024 - Python
to compute Irreducible Representations by linking the libIRVSP.a to PWscf/QE code and phonon modes. R. Ref: Zhang, et al. Phys. Rev. Research 5, 023142 (2023). https://doi.org/10.1103/PhysRevResearch.5.023142.
-
Updated
Jan 6, 2026 - Python
Automatic Differentiation of Interatomic Potentials with Phonons in Julia: ADIP².jl
phonons materials-science lattice-dynamics phonon-calculation vibrational-analysis interatomic-potentials
-
Updated
Aug 25, 2021 - Julia
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.
python molecular-dynamics graphene thermal-conductivity data-analysis rectification polycrystal voronoi-tessellation phonon-calculation simulations-physics atomistic-modelling
-
Updated
Dec 27, 2023 - Python
Collection of scripts for running phonon calculations using machine-learned interatomic potentials
-
Updated
Mar 26, 2025 - Jupyter Notebook
❄️ Phonon spectrum of graphene and a new quasi-two-dimensional structure in LAMMPS
-
Updated
Jun 23, 2022
Improve this page
Add a description, image, and links to the phonon-calculation topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the phonon-calculation topic, visit your repo's landing page and select "manage topics."