The PyPES library is a python-based library of high quality semi-global potential energy surfaces for 50 molecules, each containing 3-6 atoms.

The PyPES code enables the generation of energy derivatives to 6th order about any point on the potential energy surface in a range of common coordinate systems, including curvilinear internal, Cartesian and normal mode coordinates.

For portability, FORTRAN, C, MATLAB and Mathematica wrappers are provided to interface with PyPES, reading in PyPES-generated Cartesian and normal mode derivative data via a text interface.

Project Activity

See All Activity >

Follow PyPES Library

PyPES Library Web Site

Other Useful Business Software
Level Up Your Cyber Defense with External Threat Management Icon
Level Up Your Cyber Defense with External Threat Management

See every risk before it hits. From exposed data to dark web chatter. All in one unified view.

Move beyond alerts. Gain full visibility, context, and control over your external attack surface to stay ahead of every threat.
Try for Free
Rate This Project
Login To Rate This Project

User Reviews

Be the first to post a review of PyPES Library!

Additional Project Details

Registered

2015-06-02
Report inappropriate content