robinzyb / cp2kdataLinks
cp2k postprocessing tools
☆71Updated 4 months ago
Alternatives and similar repositories for cp2kdata
Users that are interested in cp2kdata are comparing it to the libraries listed below
Sorting:
- Python tools to handle CP2K output files☆42Updated this week
- Python Cp2k interface☆98Updated 3 years ago
- ☆111Updated 3 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
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆55Updated last week
- Examples demonstrating how to reproduce the results in the paper.☆60Updated 11 months ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆47Updated 4 months ago
- ☆67Updated 6 months ago
- Tutorials on CP2K calculations☆57Updated 3 years ago
- A toolkit featured artificial intelligence × ab initio for computational chemistry research.☆77Updated last month
- Tutorials related to GPUMD☆55Updated 3 weeks ago
- Gromacs to Lammps simulation converter☆86Updated last year
- Generating Deep Potential with Python☆69Updated last month
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated this week
- Constant potential method in LAMMPS☆52Updated 2 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆159Updated 2 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆34Updated 2 weeks ago
- Force field for ionic liquids☆68Updated 4 months ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆66Updated 2 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- ☆60Updated last year
- ☆39Updated this week
- ☆69Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆64Updated 7 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆23Updated 4 months ago