SINGROUP / pycp2k
Python Cp2k interface
☆95Updated 2 years ago
Alternatives and similar repositories for pycp2k:
Users that are interested in pycp2k are comparing it to the libraries listed below
- cp2k postprocessing tools☆66Updated 2 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated last week
- Python tools to handle CP2K output files☆39Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- Gromacs to Lammps simulation converter☆78Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- A... M... L...☆47Updated 3 years ago
- General purpose tools for high-throughput catalysis☆93Updated 10 months 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…☆54Updated 5 years ago
- VMD plugin for manipulating topology information☆36Updated 2 weeks ago
- Examples demonstrating how to reproduce the results in the paper.☆56Updated 6 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆87Updated 3 weeks ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 weeks ago
- ☆67Updated 2 years ago
- ☆108Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- Tutorials on CP2K calculations☆51Updated 3 years ago
- Constant potential method in LAMMPS☆49Updated last year
- Generating Deep Potential with Python☆66Updated last week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆68Updated 9 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- ☆53Updated 4 years ago
- Force field for ionic liquids☆63Updated 9 months ago
- LAMMPS interface for phonon calculations using phonopy☆86Updated 8 months ago
- Derivative structure enumeration library☆71Updated 5 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆124Updated 5 months ago