peteboyd / lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
☆135Updated last year
Related projects ⓘ
Alternatives and complementary repositories for lammps_interface
- Gromacs to Lammps simulation converter☆69Updated 11 months ago
- Tool to build force field input files for molecular simulation☆149Updated last month
- ☆103Updated 2 years ago
- Phonon anharmonicity analysis from molecular dynamics☆114Updated 2 weeks ago
- Python package to analyse electron density & electrostatic potential grids☆85Updated 10 months ago
- Python Cp2k interface☆90Updated 2 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆98Updated 2 weeks ago
- cp2k postprocessing tools☆60Updated 2 weeks ago
- LAMMPS tutorials for both beginners and advanced users☆99Updated last month
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆140Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 4 months ago
- LAMMPS interface for phonon calculations using phonopy☆84Updated 2 months ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆146Updated 8 months ago
- ☆111Updated 5 years ago
- Tutorials on CP2K calculations☆43Updated 2 years ago
- n2p2 - A Neural Network Potential Package☆223Updated last month
- Solvation model for the plane wave DFT code VASP.☆136Updated 4 months ago
- Conversion tool for molecular simulations☆190Updated 5 months ago
- Machine Learning Interatomic Potential Predictions☆86Updated 9 months ago
- A Python package for manipulating atomistic data of software in computational science☆202Updated this week
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆162Updated 8 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- A python interface of NEP☆49Updated last month
- Constant potential method in LAMMPS☆45Updated last year
- A grain boundary generation code☆56Updated last year
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆106Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆49Updated 2 weeks ago
- Force field for ionic liquids☆55Updated 3 months ago
- A... M... L...☆47Updated 2 years ago
- Generating Deep Potential with Python☆62Updated this week