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
- Constant potential method in LAMMPS☆51Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆58Updated 10 months ago
- ☆110Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Tutorials on CP2K calculations☆55Updated 3 years ago
- ☆44Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆39Updated 7 months ago
- [UNMAINTAINED] Lammps data file creation☆27Updated 7 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- ☆45Updated 5 years ago
- ☆43Updated 7 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…☆72Updated last year
- ☆67Updated 2 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- ☆61Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- 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☆87Updated 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…☆55Updated 6 years ago
- A grain boundary generation code☆74Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last week
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- A... M... L...☆50Updated 3 years ago
- ☆36Updated 5 years ago
- Site-Occupation Disorder