This page contains a number of links to resources that I find useful.

These are some books that I highly recommend.

Codes I’ve written to automate some processes. Please let me know if you encounter any difficulties.

Here are some tools I use on a regular basis.

  • VESTA - static crystal structure visualization
  • VMD - efficient visualization of molecular dynamics simulations
  • FileZilla - GUI for file transfers
  • Inkscape - free vector graphics software
  • RStudio - environment for R programming
  • Avogadro - static molecular structure visualization
  • Octave - free alternative to MATLAB
  • Mercury - molecule/crystal visualization software that can also count bonds/angles/dihedrals and calculate the BFDH morphology
  • Anaconda - powerful software manager for Python
  • USPEX - evolutionary algorithm for crystal structure prediction

Here are some tools that look cool but I haven’t used yet

  • PyChemia - global optimization of structures, magnetic moments, and density matrices for DFT+U
  • atomate - VASP workflows for electronic band structures, piezoelectric tensor, dielectric tensor, ferroelectricity, nudged elastic band, Raman spectroscopy, and more…
  • abipy - Python package for analyzing ABINIT results
  • abiflows - ABINIT workflows
  • AiiDA - framework for reproducible workflows
  • PyTorch - machine learning library for GPUs
  • QCArchive - quantum chemistry data archive