Repositories list

• disturbance

  Public
  Python

  •0•0•0•0•Updated Jan 18, 2019Jan 18, 2019

• PresentJob

  Public
  Python

  •0•1•0•0•Updated Jan 6, 2019Jan 6, 2019

• rmsd

  Public
  Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

  Python

  •

  BSD 2-Clause "Simplified" License

  •116•0•0•0•Updated Dec 3, 2018Dec 3, 2018

• QUIP

  Public
  libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

  Fortran

  •124•0•0•0•Updated Dec 1, 2018Dec 1, 2018

• storage

  Public
  0•0•0•0•Updated Nov 29, 2018Nov 29, 2018

• dscribe

  Public
  DScribe is a python package for creating machine learning descriptors for atomistic systems.

  Python

  •

  Apache License 2.0

  •91•0•0•0•Updated Nov 28, 2018Nov 28, 2018

• Disturbence

  Public
  Fortran

  •0•0•0•0•Updated Nov 14, 2018Nov 14, 2018

• SOAPLite

  Public
  Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.

  C

  •

  GNU Lesser General Public License v3.0

  •9•0•0•0•Updated Nov 14, 2018Nov 14, 2018

• glosim

  Public
  A Python package to compute similarities between molecules and structures

  Python

  •

  MIT License

  •12•0•0•0•Updated Apr 25, 2018Apr 25, 2018