lab-cosmo / pimd-tutorialLinks
Inputs and hand-outs for a PIMD tutorial based on i-PI
☆13Updated 7 years ago
Alternatives and similar repositories for pimd-tutorial
Users that are interested in pimd-tutorial are comparing it to the libraries listed below
Sorting:
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- Generating Deep Potential with Python☆67Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 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…☆73Updated last month
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- Python Cp2k interface☆95Updated 3 years ago
- GUI4dft - first free SIESTA oriented GUI☆25Updated last month
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- Constant potential method in LAMMPS☆50Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated this week
- ☆67Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 6 months ago
- ☆23Updated 2 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 10 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Interatomic potential creating using DFT training data.☆27Updated 5 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- cp2k postprocessing tools☆68Updated last month
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated this week
- A Python library and command line interface for automated free energy calculations☆81Updated this week
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- ☆44Updated 5 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- high dimensional neural network potential☆22Updated 2 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year