i-pi / tutorials-schoolsLinks
☆19Updated 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:
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 3 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- ☆72Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 3 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- ☆27Updated 11 months ago
- Some ongoing projects in Zhu's group☆28Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago
- Phonons from ML force fields☆23Updated 4 months ago
- Python package to analyse the structural dynamics of perovskites☆47Updated 3 months ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- ☆22Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- ☆31Updated 2 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- ☆45Updated 5 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 5 months ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago