luzihen / AIMD_ToolkitView external linksLinks
This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
☆11Apr 11, 2021Updated 4 years ago
Alternatives and similar repositories for AIMD_Toolkit
Users that are interested in AIMD_Toolkit are comparing it to the libraries listed below
Sorting:
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Feb 28, 2024Updated last year
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated 11 months ago
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years 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
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Interfacial heat conductance☆13Sep 7, 2024Updated last year
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Feb 11, 2021Updated 5 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Aug 16, 2019Updated 6 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- A code to simulate linearized phonon transport☆15May 7, 2017Updated 8 years 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
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆21Updated this week
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 2 months ago
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 years ago
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆34Apr 19, 2024Updated last year
- perl script of Materials Studio☆25Apr 23, 2023Updated 2 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- ☆17Dec 13, 2022Updated 3 years ago
- ☆45Jul 6, 2018Updated 7 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆132Updated this week
- Educational code for Density Functional Theory and Quantum Monte Carlo with Python☆20Mar 29, 2019Updated 6 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Aug 19, 2025Updated 5 months ago
- Matlab Simulation Package for Ab-initio Real-space Calculations☆28Nov 10, 2025Updated 3 months ago
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆28Dec 10, 2024Updated last year
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Dec 17, 2025Updated last month
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆28Jan 4, 2026Updated last month
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆66Aug 27, 2021Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Jun 19, 2023Updated 2 years ago
- Interfacial Phonon code☆28Jul 31, 2022Updated 3 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆33Dec 13, 2024Updated last year
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-pho…☆28Sep 14, 2020Updated 5 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆33Jan 6, 2026Updated last month
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago