compchem-cybertraining / Tutorials_CP2KLinks
Tutorials on CP2K calculations
☆51Updated 3 years ago
Alternatives and similar repositories for Tutorials_CP2K
Users that are interested in Tutorials_CP2K are comparing it to the libraries listed below
Sorting:
- 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
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 7 months ago
- Python tools to handle CP2K output files☆39Updated last week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- cp2k postprocessing tools☆68Updated 3 weeks ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- ☆38Updated 4 months ago
- ☆67Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 10 months ago
- ☆40Updated last week
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆13Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated last week
- ☆49Updated 2 months ago
- A... M... L...☆49Updated 3 years ago
- ☆59Updated 6 months ago
- ☆54Updated 4 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated last week
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆21Updated last month
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆42Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- Gromacs to Lammps simulation converter☆79Updated last year
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆33Updated this week