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Xijun Wang (Alvin)'s Projects

avogadro icon avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.

cp2k icon cp2k

Quantum chemistry and solid state physics software package

cpmd icon cpmd

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

dftbplus icon dftbplus

DFTB+ general package for performing fast atomistic simulations

markdown-cheat-sheet icon markdown-cheat-sheet

Google Chrome, Firefox, and Thunderbird extension that lets you write email in Markdown and render it before sending.

mdgauss icon mdgauss

Performa molecular dynamics simulation with energy and force evaluated through gaussian software

mmtk icon mmtk

The Molecular Modelling Toolkit

openmm icon openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

pwtools icon pwtools

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

s-o-mqc-hw icon s-o-mqc-hw

Solutions for Modern Quantum Chemistry, Szabo & Ostlund

swiftsim icon swiftsim

Template based molecular modeling platform

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