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:
- Examples demonstrating how to reproduce the results in the paper.☆58Updated 10 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- ☆39Updated 7 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- ☆111Updated 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…☆74Updated last year
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- ☆45Updated 5 years ago
- ☆69Updated 2 years ago
- Tutorials on CP2K calculations☆56Updated 3 years ago
- A... M... L...☆50Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆44Updated 7 years ago
- Site-Occupation Disorder☆44Updated 5 months ago
- ☆65Updated 5 months 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
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- [UNMAINTAINED] Lammps data file creation☆27Updated 7 years ago
- ☆52Updated 11 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- A grain boundary generation code☆75Updated 2 years ago
- ☆46Updated this week
- ☆30Updated 2 years ago
- 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…☆56Updated 6 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- A python interface of NEP☆61Updated 9 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago