compchem-cybertraining / Tutorials_Libra
Tutorials showcasing various capabilities of Libra
☆22Updated this week
Alternatives and similar repositories for Tutorials_Libra:
Users that are interested in Tutorials_Libra are comparing it to the libraries listed below
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- ☆51Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last week
- Tools for Phono(3)py power users.☆32Updated last year
- ☆18Updated 6 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- 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
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆24Updated 5 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 10 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 9 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- high dimensional neural network potential☆21Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- ☆16Updated 3 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- ☆20Updated last year
- Band structure unfolding made easy!☆45Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated last month
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Interfacial Phonon code☆25Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆24Updated last year
- python workflow for GW-BSE calculation☆25Updated last year
- TDEP Tutorials☆24Updated 2 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- Some ongoing projects in Zhu's group☆27Updated 11 months ago