HRMC (Hybrid Reverse Monte Carlo)
The network of carbon atoms recovered from experimental data characterizing glassy carbon
HRMC is an atomistic Monte Carlo modelling code that trials atomic configurations, while fitting experimentally motivated constraints and simultaneously minimizing the energy using some empirical interatomic potential.
It is ideal for producing atomistic models consistent with both experimental data and theoretical chemistry. The code currently contains the EDIP potential for carbon and silicon, bond-order potential for silicon carbide and a generalized Stillinger-Weber potential for up to 3 elements customizable by the user in LAMMPS format with a variety of parameters given for example systems (see section 4.3.1 of manual for details). Additionally, it contains constraints on the elemental coordination distributions, average coordination, average bond length, bond angle distribution, radial distribution function and structure factor. It also has constraints on three-member ring production, a porosity based constraint and a staged linear and exponential quench schemes for the weighting factors.
Some example collaborative applications include,
-
A. Khadka, N. Baishnab, G. Opletal, R. Sakidja, Study of amorphous boron carbide (a-BxC) materials using Molecular Dynamics (MD) and Hybrid Reverse Monte Carlo (HRMC), J. Non-Cryst. Solids 530, 119783 (2020)
-
G. Opletal, T. C. Petersen, A. S. Barnard, S. P. Russo, On Reverse Monte Carlo constraints and model reproduction, J. Comp. Chem. 38(17), 1547-1551 (2017)
-
T. C. Petersen, G. Opletal, A. C. Y. Liu, S. P. Russo, Hybrid Reverse Monte Carlo and electron phase contrast image simulations of amorphous silicon with and without paracrystals, Mol. Sim. 42, 522-530 (2016)
-
A. H. Farmahini, G. Opletal, S. K. Bhatia, Structural Modelling of Silicon Carbide-Derived Nanoporous Carbon by Hybrid Monte Carlo Simulations, J. Chem. Phys. C 117(27), 14081-14094 (2013)
All documentation is provided with tutorial examples. This Fortran software is released under the CSIRO Open Source Software Licence (Based on MIT/BSD Open Source Licence), and can be cited using:
Opletal, George (2017) Hybrid Reverse Monte Carlo (HRMC). v1. CSIRO. Software Collection. http://doi.org/10.4225/08/59dab19e0c3d8
For more information, contact the Principal Developer, Dr George Opletal.