Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
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Jul 29, 2024 - Python
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phonons
Here are 10 public repositories matching this topic...
GUI for running simulations with universal machine learning interatomic potentials (MACE, CHGNet, SevenNet, Nequix, ORB, MatterSim, PET-MAD))
genetic-algorithm molecular-dynamics ml phonons mace elastic-properties geometry-optimization streamlit point-defects bulk-modulus machine-learning-potential interatomic-potential mlip elastic-constants chgnet sevennet nequix mattersim
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Dec 19, 2025 - Python
Python program for analyzing the output files of phonopy.
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Sep 14, 2021 - Python
A Python package for numerical quantum mechanics of chain-like systems based on tensor trains
phonons matrix-product-states quantum-dynamics slim-decomposition schroedinger-equation tensor-trains excitons excitonic-energy-transport exciton-phonon-coupling low-rank-tensor-decomposition quantum-classical-dynamics ehrenfest-dynamics
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Sep 4, 2024 - Python
Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..
python machine-learning molecular-dynamics phonons phonopy vasp density-functional-theory spectroscopy raman molecular-dynamics-trajectories polarizability vibrational-analysis graph-neural-networks vasp-calculations raman-spectroscopy molecular-dynamics-analysis raman-spectra vasp-processing raman-cross-section raman-spectrum
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Dec 15, 2025 - Python
Python code to simulate phonon transport in nanodevices using the Monte Carlo method from ab-initio phonon data.
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Apr 26, 2025 - Python
Numerical simulations of phonon-induced non-Markovianity in silicon-vacancy (SiV) centers in diamond, as used in "Phonon-induced non-equilibrium dynamics of a single solid-state spin" (Norambuena, Tancara, Chomali-Castro, Castillo, 2024).
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Jul 29, 2025 - Python
Code for the long-range 1-electron-2-phonon spectral function, accompanies Phys. Rev. B 111, 184320 (2025)
electron-phonon-coupling phonons density-functional-theory polarons first-principles-calculations greens-function-methods anharmonic-lattice-dynamics nonlinear-electron-phonon froehlich
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Sep 22, 2025 - Python
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