Python library for computing electron-phonon renormalizations from finite displacements
☆11Jan 6, 2025Updated last year
Alternatives and similar repositories for PyEPFD
Users that are interested in PyEPFD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 3 years ago
- Extension of almaBTE's Monte Carlo code beyond the relaxation-time approximation.☆10Sep 24, 2023Updated 2 years ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Tools for Phono(3)py power users.☆36Oct 23, 2023Updated 2 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆21Dec 8, 2022Updated 3 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- Band unfolding for phonons☆62Oct 23, 2024Updated last year
- Interfacial Phonon code☆28Jul 31, 2022Updated 3 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆35Jan 6, 2026Updated 3 months ago
- topoPhonon package is a python package that allows users to calculate topological properties (berry phase, berry curvature, wannier charg…☆29Oct 15, 2025Updated 5 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆34Dec 13, 2024Updated last year
- Solver for the Semiconductor Bloch Equations describing optical response of a semiconductor nano-structure on an optical excitation.☆19Jun 12, 2025Updated 9 months ago
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Calculates transport dynamics of a customizable channel and contact configuration in the Non-Equilibrium Green's Function Formalism☆23Apr 7, 2014Updated 12 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆32Dec 25, 2021Updated 4 years ago
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆14Apr 2, 2026Updated last week
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Mar 4, 2026Updated last month
- A high-performance framework for solving phonon and electron Boltzmann equations☆122Feb 28, 2026Updated last month
- ☆21Dec 19, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆25Dec 17, 2025Updated 3 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27May 25, 2023Updated 2 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 5 months ago
- Non-equilibrium green's function method☆17Nov 26, 2015Updated 10 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆37Dec 17, 2025Updated 3 months ago
- A phonon irreducible representations calculator☆22Apr 11, 2024Updated last year
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport☆28Feb 8, 2020Updated 6 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Aug 19, 2022Updated 3 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Nov 11, 2023Updated 2 years ago
- Accelerated Design of Layered Materials with Bayesian Optimization☆20Dec 10, 2018Updated 7 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 4 months ago