omoultosEthTuDelft / OCTPLinks
On-the-fly calculation of Transport Properties
☆26Updated 2 years ago
Alternatives and similar repositories for OCTP
Users that are interested in OCTP are comparing it to the libraries listed below
Sorting:
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 6 months ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 8 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A... M... L...☆50Updated 3 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated this week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 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.☆63Updated 3 months ago
- Constant potential method in LAMMPS☆50Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- ☆40Updated 2 weeks ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆47Updated 6 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆24Updated this week
- ☆44Updated 5 years ago
- ☆108Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 10 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated last month
- A command line tool written in Python/C++ for finding optimized SQS structures☆49Updated 2 weeks ago
- ☆67Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- Tutorials on CP2K calculations☆53Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- ☆30Updated 2 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 10 months ago
- Tool for finding atomic environments in crystal structures☆21Updated last month