MaginnGroup / PyLAT
☆106Updated 2 years ago
Alternatives and similar repositories for PyLAT:
Users that are interested in PyLAT are comparing it to the libraries listed below
- Gromacs to Lammps simulation converter☆72Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Examples demonstrating how to reproduce the results in the paper.☆51Updated 3 months ago
- Constant potential method in LAMMPS☆49Updated last year
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆50Updated last year
- Tool to build force field input files for molecular simulation☆157Updated 4 months ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 months ago
- LAMMPS tutorials for both beginners and advanced users☆107Updated 2 months ago
- ☆35Updated last week
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- cp2k postprocessing tools☆65Updated last week
- updated constant potential plugin for LAMMPS☆38Updated 2 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆46Updated 5 years ago
- A... M... L...☆47Updated 3 years ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆56Updated 2 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆79Updated this week
- LAMMPS interface for phonon calculations using phonopy☆84Updated 5 months ago
- Force field for ionic liquids☆61Updated 6 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 7 months ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆105Updated 2 years ago
- Defect structure-searching employing chemically-guided bond distortions☆88Updated 2 weeks ago
- Generating Deep Potential with Python☆65Updated this week
- ☆65Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- A grain boundary generation code☆62Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆119Updated 3 months ago
- Python Cp2k interface☆92Updated 2 years ago
- A collection of tools and databases for atomistic machine learning☆47Updated 3 years ago