pele : Python Energy Landscape Explorer¶

Tools for global optimization and energy landscape exploration.

Source code: https://github.com/pele-python/pele

Documentation: http://pele-python.github.io/pele/

pele is a package of tools for calculations involving optimzation and exploration on energy landscapes. The core routines are broken into two parts: Basinhopping, for finding the global minimum of an energy landscape, and for building up databases of minima. And DoubleEndedConnect, for finding minimum energy paths on the energy landscape between two minima. This means paths that go through the geometric transition states.

Note that we use the language “energy landscape” because it’s the language most natural for our fields of physics and chemistry, but most of these tools are equally applicable for working with any smooth scalar function in N dimensions.

Images: The global minimum energy structure of a 38 atom Lennard-Jones cluster. On the right is a disconnectivity graph showing a visualization of the energy landscape. The competing low energy basins are shown in color.