compchem-cybertraining / Tutorials_Libra
Tutorials showcasing various capabilities of Libra
☆21Updated 5 months ago
Alternatives and similar repositories for Tutorials_Libra:
Users that are interested in Tutorials_Libra are comparing it to the libraries listed below
- ☆51Updated last week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- Dealing with slabs for first principles calculations of surfaces☆59Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 8 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- ☆18Updated 6 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 9 months ago
- Tools for Phono(3)py power users.☆31Updated last year
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- high dimensional neural network potential☆21Updated 2 years ago
- quick analysis of vasp calculation☆35Updated 7 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 4 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated 3 weeks ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆18Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year
- Band structure unfolding made easy!☆45Updated 2 weeks ago
- ☆22Updated last month
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆17Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated last month
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 4 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆31Updated 9 months ago
- ☆36Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆22Updated last year
- ☆16Updated 3 years ago