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hecss

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High Efficiency Configuration Space Sampler

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::hecss

Usage Tracking

0.5.0.2
0.5.0
0.4.0
0.3.20
0.3.19
5 / 8 versions selected
Downloads (Last 6 months): 0

Description

HECSS is a Markow chain Monte-Carlo, configuration space sampler using Metropolis-Hastings algorithm for probablity distribution sampling. It provides an alternative way to create representations of systems at thermal equilibrium without running a very expensive molecular dynamics simulation. The theoretical foundation of the code are presented in the section Background in the Documentation. More detailed examples are included in the LAMMPS and VASP tutorials.

About

Summary

High Efficiency Configuration Space Sampler

Last Updated

May 18, 2022 at 07:46

License

GPL-3.0-or-later

Total Downloads

20.8K

Supported Platforms

noarch