vitroid / GenIceLinks
A swiss army knife to generate proton-disordered ice structures.
☆80Updated 3 weeks ago
Alternatives and similar repositories for GenIce
Users that are interested in GenIce are comparing it to the libraries listed below
Sorting:
- Gromacs to Lammps simulation converter☆87Updated 2 years ago
- ☆112Updated 3 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Tool to build force field input files for molecular simulation☆185Updated last week
- Classical molecular simulation code☆147Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆97Updated 2 months ago
- n2p2 - A Neural Network Potential Package☆240Updated 9 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆162Updated 2 years ago
- VMD plugin for manipulating topology information☆41Updated 7 months ago
- Force field for ionic liquids☆70Updated 3 weeks ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆179Updated 2 months ago
- LAMMPS tutorials for both beginners and advanced users☆131Updated 3 months ago
- Python Cp2k interface☆100Updated 3 years ago
- A... M... L...☆53Updated 3 years ago
- eChem: Jupyter book on theoretical chemistry☆110Updated 3 months ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆49Updated 7 months ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Molecular structure optimizer☆128Updated 3 years ago
- cp2k postprocessing tools☆74Updated 3 weeks ago
- i-PI: a universal force engine☆284Updated last month
- Atomic interaction potentials based on artificial neural networks☆126Updated 3 weeks ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- Light-weight tight-binding framework☆181Updated 3 weeks ago
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆64Updated last week
- ☆78Updated last year
- A GROMACS implementation of the ClayFF force field☆41Updated 3 years ago
- a python package for the interfacial analysis of molecular simulations☆94Updated last week