EfremBraun / calc-ir-spectra-from-lammpsLinks
This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
☆53Updated 7 years ago
Alternatives and similar repositories for calc-ir-spectra-from-lammps
Users that are interested in calc-ir-spectra-from-lammps are comparing it to the libraries listed below
Sorting:
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- ☆73Updated 8 months ago
- ☆45Updated 5 years ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- Tutorials on CP2K calculations☆60Updated 4 years ago
- ☆72Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆68Updated last year
- ☆45Updated 7 years ago
- Site-Occupation Disorder☆47Updated 8 months ago
- ☆30Updated 3 years ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- ASE interface for fully constant potential with VASP☆40Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 5 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆49Updated 6 years ago
- ☆111Updated 3 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Python package to analyse electron density & electrostatic potential grids☆89Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- ☆39Updated 2 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 4 months ago
- ☆60Updated last year
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆57Updated 6 years ago
- ☆50Updated this week
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago