CP2K Open Source Molecular Dynamics

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Crystal structures database

  1. Bilbao Crystallographic Server : http://www.cryst.ehu.es/
  2. Crystallography Open Database : http://www.crystallography.net/cod/search.html
  3. Material Project: https://materialsproject.org/

Basis set database

  1. Basis Set Exchange: https://www.basissetexchange.org/

Modeling Software

  1. Avogadro : https://avogadro.cc/
  2. VESTA : http://jp-minerals.org/vesta/en/
  3. VMD : http://www.ks.uiuc.edu/Research/vmd/

Useful Tutorial

  1. Building slab using VESTA : http://hjkgrp.mit.edu/content/building-slab-geometries-catalysis-vesta
  2. Building slab using Avogadro : https://avogadro.cc/docs/building-materials/building-a-crystal-slab/

Data visualization

  1. Gnuplot : http://www.gnuplot.info/help.html
  2. Matplotlib : https://matplotlib.org/
  3. Ploty - online interactive matplotlib : https://plot.ly/matplotlib/

Report writing

  1. Overleaf : http://www.overleaf.com
exercises/common/useful_tools.txt · Last modified: 2023/12/04 13:30 by fnunes