The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem
☆17Feb 11, 2021Updated 5 years ago
Alternatives and similar repositories for MD-GreenKubo-Thermal-Conductivity
Users that are interested in MD-GreenKubo-Thermal-Conductivity are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆39May 19, 2026Updated 3 months ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆21Jul 18, 2020Updated 6 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆23May 7, 2026Updated 3 months ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 10 months ago
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆85Updated this week
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 4 years ago
- A wrapper for many computational codes of thermal conductivity☆27Jul 6, 2022Updated 4 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆30Jan 21, 2021Updated 5 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 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.
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Interfacial Phonon code☆28Jul 31, 2022Updated 4 years ago
- Electron-phonon averaged approximation☆11Jun 30, 2025Updated last year
- Notebooks accompanying the paper on GPR in materials and molecules in Chemical Reviews 2020☆11May 4, 2021Updated 5 years ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- LAMMPS interface for phonon calculations using phonopy☆96Nov 5, 2025Updated 9 months ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago
- Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-pho…☆29Sep 14, 2020Updated 5 years ago
- Calculating electron-phonon couplings with DFTB.☆11Jul 1, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆11Jul 25, 2025Updated last year
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Interfacial heat conductance☆14Sep 7, 2024Updated last year
- polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories☆14Mar 4, 2021Updated 5 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 6 years ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆12Apr 11, 2021Updated 5 years ago
- Projected Electronic Bands in Quantum Espresso☆18Oct 21, 2025Updated 9 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆21Feb 23, 2026Updated 5 months ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆15Aug 16, 2019Updated 7 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 7 months ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 3 years ago
- band unfolding using quantum espresso☆12Jul 7, 2023Updated 3 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 6 months ago