lab-cosmo / pimd-tutorial
Inputs and hand-outs for a PIMD tutorial based on i-PI
☆13Updated 6 years ago
Alternatives and similar repositories for pimd-tutorial:
Users that are interested in pimd-tutorial are comparing it to the libraries listed below
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- GUI4dft - first free SIESTA oriented GUI☆24Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Tutorials showcasing various capabilities of Libra☆22Updated 2 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 9 months ago
- 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
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated this week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 8 months ago
- ASE density-functional tight-binding calculator☆63Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 2 weeks ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 5 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆72Updated last month
- ☆42Updated 4 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ☆36Updated 5 years ago
- ☆16Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- ☆41Updated last month
- ☆11Updated 8 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- New version of dft-book for Quantum Espresso☆44Updated 4 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 2 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago