WMD-group / ASE-TutorialsLinks
Examples of using the Atomic Simulation Environment
☆39Updated 9 years ago
Alternatives and similar repositories for ASE-Tutorials
Users that are interested in ASE-Tutorials are comparing it to the libraries listed below
Sorting:
- A collection of crystal structures from first-principles simulations☆37Updated 5 years ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated 3 weeks ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Updated 2 years ago
- Site-Occupation Disorder☆49Updated 10 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- quick analysis of vasp calculation☆38Updated last year
- ☆73Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 4 years ago
- A tool for finding optimized SQS structures tool written in C++☆61Updated last month
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- ☆45Updated 7 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- ☆22Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Defect analysis modules for pymatgen☆61Updated last week
- Some ongoing projects in Zhu's group☆28Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Band structure unfolding made easy!☆60Updated last month
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A module for ASE for elastic constants calculation.☆47Updated last month
- ☆30Updated last year
- LAMMPS interface for phonon calculations using phonopy☆90Updated 3 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72Updated 8 months ago