A phonon irreducible representations calculator
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Apr 11, 2024 - Mathematica
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phonon-calculation
Here are 7 public repositories matching this topic...
A simple walkthrough and template for NEB runs on VASP.
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Jan 28, 2022 - Shell
Vizualisation of Atomic Contributions to Phonon Modes
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Nov 6, 2024 - Python
Automatic Differentiation of Interatomic Potentials with Phonons in Julia: ADIP².jl
phonons materials-science lattice-dynamics phonon-calculation vibrational-analysis interatomic-potentials
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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
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Dec 27, 2023 - Python
Collection of scripts for running phonon calculations using machine-learned interatomic potentials
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Dec 9, 2024 - Python
❄️ Phonon spectrum of graphene and a new quasi-two-dimensional structure in LAMMPS
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Jun 23, 2022
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