kbsezginel / lammps-data-file
[UNMAINTAINED] Lammps data file creation
☆26Updated 6 years ago
Alternatives and similar repositories for lammps-data-file
Users that are interested in lammps-data-file are comparing it to the libraries listed below
Sorting:
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 6 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 6 months ago
- ☆37Updated 3 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆38Updated last month
- 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 5 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Constant potential method in LAMMPS☆49Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 6 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 8 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆47Updated 6 years ago
- Site-Occupation Disorder☆42Updated last month
- ☆41Updated 6 years ago
- A... M... L...☆47Updated 3 years ago
- ☆43Updated 4 years ago
- ASE interface for fully constant potential with VASP☆32Updated 7 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- ☆39Updated 7 months ago
- ☆27Updated 2 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- ☆67Updated 2 years ago