i-pi / tutorials-schools
☆16Updated 3 years ago
Alternatives and similar repositories for tutorials-schools:
Users that are interested in tutorials-schools are comparing it to the libraries listed below
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated 2 weeks ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆18Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆20Updated 3 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 7 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆31Updated last year
- ☆42Updated 4 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- ☆20Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated last month
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated 2 weeks ago
- high dimensional neural network potential☆21Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- A command line tool written in Python/C++ for finding optimized SQS structures☆42Updated this week
- 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
- Tools for Phono(3)py power users.☆32Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆17Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆22Updated last year
- Band structure unfolding made easy!☆45Updated last week
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆15Updated 2 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 4 months ago
- ☆24Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆24Updated 3 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆25Updated 9 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated last month
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 9 months ago
- Interactive tutorials for the PIMD Massive Open Online Course☆22Updated last year