omoultosEthTuDelft / OCTP
On-the-fly calculation of Transport Properties
☆24Updated last year
Alternatives and similar repositories for OCTP:
Users that are interested in OCTP are comparing it to the libraries listed below
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆54Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 7 months ago
- Object-oriented microkinetic modeling package using ASE☆21Updated last year
- ☆28Updated 2 weeks ago
- A... M... L...☆48Updated 3 years ago
- Constant potential method in LAMMPS☆49Updated last year
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆16Updated 9 months ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆58Updated this week
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆51Updated last year
- ☆42Updated 4 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- [UNMAINTAINED] Lammps data file creation☆25Updated 6 years ago
- ☆35Updated last month
- LAMMPS tutorials for both beginners and advanced users: the article☆17Updated this week
- ☆31Updated 2 months ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 5 years ago
- ☆27Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 8 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆63Updated last week
- potfit force-matching code