i-pi / tutorials-schoolsLinks
☆18Updated 4 years ago
Alternatives and similar repositories for tutorials-schools
Users that are interested in tutorials-schools are comparing it to the libraries listed below
Sorting:
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- ☆69Updated 2 years ago
- ☆27Updated 9 months ago
- Phonons from ML force fields☆23Updated 2 months ago
- ☆22Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- Some ongoing projects in Zhu's group☆28Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 6 months ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 3 months ago
- Tools for Phono(3)py power users.☆34Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆42Updated 11 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Grand canonical optimization of grain boundary phases.☆27Updated 4 months ago
- ☆31Updated 2 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 months ago
- Practical guide on how to use VASP☆23Updated 5 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Updated last month
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- ☆45Updated 5 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago