SINGROUP / pycp2kLinks
Python Cp2k interface
☆96Updated 3 years ago
Alternatives and similar repositories for pycp2k
Users that are interested in pycp2k are comparing it to the libraries listed below
Sorting:
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated last week
- Python tools to handle CP2K output files☆40Updated last week
- ☆110Updated 2 years ago
- cp2k postprocessing tools☆68Updated 2 months ago
- A... M... L...☆50Updated 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…☆55Updated 6 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆33Updated this week
- Machine Learning Interatomic Potential Predictions☆91Updated last year
- Constant potential method in LAMMPS☆51Updated 2 years ago
- General purpose tools for high-throughput catalysis☆95Updated 3 months ago
- Python interface for VASP☆85Updated this week
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 9 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- ☆67Updated 2 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated last month
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- ☆60Updated 4 months ago
- Atomic interaction potentials based on artificial neural networks☆119Updated this week
- LAMMPS interface for phonon calculations using phonopy☆87Updated 11 months ago
- Tutorials on CP2K calculations☆54Updated 3 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- ☆43Updated 4 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆91Updated this week
- Gromacs to Lammps simulation converter☆83Updated last year