sblisesivdin / gpaw-tools
gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations
☆26Updated this week
Alternatives and similar repositories for gpaw-tools:
Users that are interested in gpaw-tools are comparing it to the libraries listed below
- Fermi surface generation, analysis and visualisation.☆92Updated 3 weeks ago
- Python interface for VASP☆80Updated this week
- Tutorial material for hands-on sessions (work in progress)☆23Updated 3 years ago
- A collection of crystal structures from first-principles simulations☆26Updated 4 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆58Updated 10 months ago
- Tutorials for Quantum Espresso☆17Updated 2 years ago
- Examples of using the Atomic Simulation Environment☆32Updated 8 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆41Updated last year
- Thermodynamics of solids in the quasiharmonic approximation.☆35Updated last week
- Band structure unfolding made easy!☆45Updated 2 weeks ago
- Course materials for NANO 106 - Crystallography of Materials☆33Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆83Updated 2 weeks ago
- New version of dft-book for Quantum Espresso☆44Updated 4 years ago
- A Python library to calculate elastic properties of materials.☆55Updated 2 years ago
- Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT☆34Updated 6 months ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆44Updated this week
- Python package to analyse the structural dynamics of perovskites☆39Updated last month
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated this week
- Modeling and Crystallographic Utilities☆50Updated last year
- A computational framework to automate point defect calculations☆35Updated 6 years ago
- ☆40Updated 5 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆65Updated 6 months ago
- Git mirror of https://svn.fysik.dtu.dk/projects/gpaw/trunk☆14Updated 13 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated 2 weeks ago
- Some examples of using pymatgen code☆21Updated 4 months ago
- ☆31Updated 4 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆11Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- high dimensional neural network potential☆21Updated 2 years ago