lrgresearch / gpaw-tools
gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations
☆24Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for gpaw-tools
- Python interface for VASP☆78Updated last week
- Fermi surface generation, analysis and visualisation.☆88Updated 3 weeks ago
- ThermoElectric is a computational framework that computes electron transport coefficients.☆19Updated 2 months ago
- A computational framework to automate point defect calculations☆35Updated 6 years ago
- A Python library to calculate elastic properties of materials.☆53Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆58Updated 8 months ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆38Updated 4 years ago
- Modeling and Crystallographic Utilities☆45Updated last year
- Tutorial material for hands-on sessions (work in progress)☆22Updated 3 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated 9 months ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆19Updated 4 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆52Updated 2 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 4 months ago
- New version of dft-book for Quantum Espresso☆42Updated 4 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆41Updated last month
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆22Updated this week
- A toolbox for quickly build inputs and analyze results of DFT codes☆39Updated last year
- ☆40Updated 3 months ago
- Examples of using the Atomic Simulation Environment☆30Updated 8 years ago
- Band structure unfolding made easy!☆44Updated this week
- Tutorials for Quantum Espresso☆17Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆36Updated last month
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 9 months ago
- A physics computational framework for python and ipython☆38Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆17Updated 4 months ago
- Tutorials for the sisl-TBtrans-TranSiesta suite☆33Updated last week
- A module for ASE for elastic constants calculation.☆35Updated 3 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Some examples of using pymatgen code☆19Updated 2 months ago
- A collection of crystal structures from first-principles simulations☆25Updated 4 years ago