Other Packages
These are short guides to getting started with other, specialized packages that we use in the group.
Table of contents
DeePMD
DeePMD is a package that learns interatomic potentials using molecular dynamics data. Ty has created an additional package called DPTools which streamlines the process of training a model using DeePMD. See the documentation here for further details.
QuantEXFS
(under construction)
Multiscale Atomistic Zeolite Simulation Environment (MAZE)
What is MAZE?
MAZE is an open-source python-based package developed in our group, which simplifies workflows for zeolite-related studies. It’s fully compatible with ASE, which means all the ASE functions would also work in the MAZE environment, plus many more. A more comprehensive list of features can be found in the Github link below. If you have any doubts about how some functions work or have suggestions on new functions that should be included, talk to Jiawei.
How to download it
Detailed guidelines for installing the package can be found through this link: https://github.com/kul-group/MAZE-sim
Documentation
Here’s the link for the package tutorials: https://kul-group.github.io/MAZE-sim/build/html/index.html Note that this webpage does not yet contain functions related to the Extra-framework class, so if you have questions, ask Jiawei.
Microkinetic Modelling (MKM)
(under construction)
Fireworks
Fireworks is a package that can manage computational jobs for you. We developed a workflow for using this package with VASP. The repo and instructions for using it can be found here
VMD and VESTA
(under construction)