This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory files. It supports different file formats and offers flexibility in terms of data processing and analysis.
☆16Nov 27, 2023Updated 2 years ago
Alternatives and similar repositories for VDOS
Users that are interested in VDOS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆29Jun 19, 2023Updated 3 years ago
- A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function …☆21Jun 19, 2023Updated 3 years ago
- ☆14Nov 8, 2025Updated 11 months ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 6 months ago
- Fast interpolative decompositions in Python☆10Jan 4, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆24Jun 23, 2020Updated 6 years ago
- An efficient deterministic solver for phonon BTE☆36May 12, 2026Updated 4 months ago
- Calculation of the electron-phonon coupling parameter and heat capacities (i.e. all material-specific quantities required for a two-tempe…☆10Jan 24, 2022Updated 4 years ago
- A python script to perform QM/MM calculation.☆13Jul 7, 2026Updated 3 months ago
- A general parser for VASP☆16Updated this week
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆21Oct 12, 2025Updated 11 months ago
- Sum-of-Gaussians Neural Network (SOG-Net) is a lightweight and versatile framework for integrating long-range interactions into machine l…☆35Dec 23, 2025Updated 9 months ago
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Inputs and hand-outs for a PIMD tutorial based on i-PI☆15Jun 29, 2018Updated 8 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Some examples of GPUMD☆24Jul 25, 2026Updated 2 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆32Dec 25, 2021Updated 4 years ago
- High-throughput workflows to calculate surface energies of solids.☆12Jun 24, 2024Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆54Jun 28, 2018Updated 8 years ago
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆14Apr 7, 2023Updated 3 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆37Dec 13, 2024Updated last year
- Two-temperature model (TTM) parameters (G, Ce, K) calculated with XTANT-3☆15Nov 30, 2025Updated 10 months 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.
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Oct 1, 2026Updated last week
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆62Updated this week
- 🔧 Python package for 3rd/4th-order force constant calculation via finite displacement method, with ML potential support & thermal disord…☆19Updated this week
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 5 months ago
- ☆50Sep 16, 2025Updated last year
- E(n) Equivariant GNN in jax☆14Aug 31, 2023Updated 3 years ago
- ☆12Sep 9, 2020Updated 6 years ago
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 5 years ago
- ☆115Sep 4, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Projected Electronic Bands in Quantum Espresso☆18Oct 21, 2025Updated 11 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆29Aug 14, 2019Updated 7 years ago
- A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com …☆17Sep 21, 2026Updated 2 weeks ago
- Lecture materials for: Ab initio methods in solid state physics.☆31Jan 4, 2026Updated 9 months ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆58Updated this week
- A generic solver for Ornstein-Zernike equations from liquid state theory☆15Apr 12, 2026Updated 5 months ago
- A lightweight, object-oriented C++ library that contains a general framework for creating custom kinetic Monte Carlo simulation software …☆25Aug 29, 2020Updated 6 years ago