SINGROUP / pycp2kLinks
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
Sorting:
- cp2k postprocessing tools☆68Updated this week
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated this week
- Gromacs to Lammps simulation converter☆79Updated last year
- Python tools to handle CP2K output files☆39Updated this week
- A Python library and command line interface for automated free energy calculations☆79Updated 2 weeks 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 5 years ago
- ☆108Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- A... M... L...☆48Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- Constant potential method in LAMMPS☆50Updated last year
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 6 months ago
- ☆67Updated 2 years ago
- Phonon anharmonicity analysis from molecular dynamics☆126Updated 6 months ago
- VMD plugin for manipulating topology information☆36Updated last month
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- ☆48Updated last month
- Force field for ionic liquids☆64Updated this week
- The CP2K plugin for the AiiDA workflow and provenance engine.☆24Updated last month
- Generating Deep Potential with Python☆67Updated this week
- Python interface for VASP☆83Updated this week
- ☆53Updated 4 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆107Updated 3 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆52Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆88Updated last week
- ☆36Updated 5 years ago