kbsezginel / lammps-data-fileLinks
[UNMAINTAINED] Lammps data file creation
☆27Updated 7 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 8 years ago
- ☆65Updated 5 months 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
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 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
- ☆52Updated 11 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- ☆69Updated 2 years ago
- ☆44Updated 7 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆39Updated 7 months ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ASE interface for fully constant potential with VASP☆36Updated 11 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆58Updated 11 months ago
- ☆36Updated 5 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- potfit force-matching code☆41Updated last year
- ☆31Updated 2 weeks ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- Python tools to handle CP2K output files☆41Updated last week
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago