paduagroup / fftool
Tool to build force field input files for molecular simulation
☆140Updated 6 months ago
Related projects: ⓘ
- ☆100Updated last year
- Conversion tool for molecular simulations☆186Updated 3 months ago
- Gromacs to Lammps simulation converter☆65Updated 9 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆131Updated last year
- Force field for ionic liquids☆54Updated last month
- Python Cp2k interface☆86Updated 2 years ago
- Packmol - Initial configurations for molecular dynamics simulations☆220Updated last month
- n2p2 - A Neural Network Potential Package☆219Updated last year
- cp2k postprocessing tools☆55Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆144Updated 2 months ago
- Solvation model for the plane wave DFT code VASP.☆130Updated 2 months ago
- Classical molecular simulation code☆123Updated 2 months ago
- i-PI: a universal force engine☆220Updated last week
- Constant potential method in LAMMPS☆45Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆50Updated last month
- Machine Learning Interatomic Potential Predictions☆85Updated 7 months ago
- Molecular Orbital PACkage☆117Updated last week
- A repository for quantum chemistry basis sets☆153Updated this week
- LAMMPS tutorials for both beginners and advanced users☆91Updated this week
- Software for generating SNAP machine-learning interatomic potentials☆147Updated last month
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆105Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆47Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆44Updated 8 months ago
- NO LONGER UPDATED. Use the official repository.☆77Updated 4 years ago
- updated constant potential plugin for LAMMPS☆35Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆133Updated 2 weeks ago
- Atomic interaction potentials based on artificial neural networks☆115Updated 2 years ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆249Updated last month
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆160Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆64Updated 3 weeks ago