Links & Software

Find us @Github https://github.com/jparkhill?tab=repositories

Our github now contains a public release of TensorMol, a package of network model of chemistries including:

Model Chemistries:

  • Behler-Parrinello
  • Many Body Expansion
  • Bonds in Molecules NN
  • Atomwise Forces
  • Inductive Charges

Simulation Types:

  • Optimizations
  • Nudged Elastic Band
  • Molecular Dynamics (NVE,NVT Nose-Hoover)
  • Open/Periodic Boundary Conditions
  • Meta-Dynamics
  • Infrared spectra

Also find us on ArXiv: https://arxiv.org/find/all/1/all:+Parkhill/0/1/0/all/0/1

Some software we write has been and will be available in the Q-Chem program package. Our real-time electronic dynamics code will tentatively appear in version 4.4. I think some stuff we’ve done might have found it into PySCF as well.

There is an internal group wiki with information about software, builds, etc. (Sorry, group access only!)