iRASPA / RASPA2Links
Classical molecular simulation code
☆140Updated 11 months ago
Alternatives and similar repositories for RASPA2
Users that are interested in RASPA2 are comparing it to the libraries listed below
Sorting:
- ☆108Updated 2 years ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆153Updated 2 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
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 7 months ago
- Tool to build force field input files for molecular simulation☆170Updated 4 months ago
- General purpose tools for high-throughput catalysis☆94Updated last month
- This software is a general purpose classical simulation package. Online documentation available at:☆64Updated last week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆121Updated last week
- Python Cp2k interface☆95Updated 3 years ago
- Gromacs to Lammps simulation converter☆80Updated last year
- cp2k postprocessing tools☆68Updated 3 weeks ago
- A Python library and command line interface for automated free energy calculations☆79Updated this week
- LAMMPS tutorials for both beginners and advanced users☆115Updated this week
- NO LONGER UPDATED. Use the official repository.☆83Updated 5 years ago
- Solvation model for the plane wave DFT code VASP.☆154Updated 11 months ago
- Force field for ionic liquids☆64Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated 11 months ago
- ☆38Updated 4 months ago
- Python tools to handle CP2K output files☆39Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- Atomic interaction potentials based on artificial neural networks☆118Updated 2 months ago
- Tutorials on CP2K calculations☆52Updated 3 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆145Updated 3 weeks ago
- ☆54Updated 4 years ago
- Phonon anharmonicity analysis from molecular dynamics☆128Updated 7 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated 2 weeks ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆106Updated 8 months ago
- A grain boundary generation code☆68Updated last year