occuprob 0.1.0

A tool for calculating occupation probabilities and ensemble-averaged properties via the superposition approximation.

OccuProb

OccuProb is a tool for calculating occupation probabilities and ensemble-averaged properties via the superposition approximation.

Quickstart

Installation

The latest stable release can be installed via pip:

pip install occuprob

Usage

OccuProb can be used as an API or through its basic command-line interface (CLI).

The detailed documentation including examples can be found at https://occuprob.readthedocs.io/

References

OccuProb is based on the following works:

• [1] Wales, D. Properties of the Landscape. In Energy Landscapes: Applications to Clusters, Biomolecules and Glasses; Cambridge Molecular Science; Cambridge University Press: Cambridge, 2004; pp 364–433. 10.1017/CBO9780511721724.008

• [2] Zhai, H.; Alexandrova, A.N. Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization. Journal of Chemical Theory and Computation, 2016, 12, 6213–6226. 10.1021/acs.jctc.6b00994

• [3] Gálvez-González, L.E.; Posada-Amarillas, A.; Paz-Borbón, L.O. Structure, Energetics, and Thermal Behavior of Bimetallic Re–Pt Clusters. The Journal of Physical Chemistry A, 2021, 125, 4294–4305. 10.1021/acs.jpca.0c11303

Copyright

Copyright (c) 2021-2022, Luis Galvez