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dft-vasp

This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCAR file.

gitverse

my git verse

intro-to-machine-learning-in-chemistry

mdanalysis_workshop

Workshop - Analysis of Molecular Dynamics Simulation Using Python

ml_molsim

Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)

p4vasp

p4vasp, the VASP Visualization Tool

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

pyqrc

Quick Reaction Coordinate using Python

python-introduction

Introduction to Python 3

raspa2

Classical molecular simulation code

turbomoleio

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

vasp-dft-tutorial

General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well

yt203y.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes