wojdyr / debyerLinks
Debye's scattering equation & other analysis of atomistic models.
☆53Updated last year
Alternatives and similar repositories for debyer
Users that are interested in debyer are comparing it to the libraries listed below
Sorting:
- ☆68Updated 2 years ago
- potfit force-matching code☆37Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- A... M... L...☆48Updated 3 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- generator of simple atomistic models☆28Updated 6 years ago
- ☆41Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆68Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated this week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Interatomic potential creating using DFT training data.☆28Updated 5 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated this week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Constant potential method in LAMMPS☆50Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 7 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆24Updated last month
- ☆36Updated 5 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆55Updated 5 years ago
- Defect analysis modules for pymatgen☆49Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- LAMMPS plugin for AiiDA☆25Updated this week
- Site-Occupation Disorder☆43Updated last month
- Python Cp2k interface☆95Updated 2 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated 2 weeks ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆62Updated last year
- On-the-fly calculation of Transport Properties☆25Updated last year
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year