Software

Hybrid Reverse Monte Carlo (HRMC)

Commonwealth Scientific and Industrial Research Organisation

Opletal, George

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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/08/59dab19e0c3d8&rft.title=Hybrid Reverse Monte Carlo (HRMC)&rft.identifier=https://doi.org/10.4225/08/59dab19e0c3d8&rft.publisher=Commonwealth Scientific and Industrial Research Organisation&rft.description=A program for generating atomistic models in real space by a combination of empirical potential energy minimization and the fitting of experimentally motivated constraints. Suitable inputs include experimental data such as diffraction data (structure factor and radial distribution functions) and computational data (bond angle, bond length, coordination distributions). Output is a model in Cartesian coordinates in xyz format that can be visualized in standard visualization packages. A manual and tutorial are provided.\nLineage: The original presentation of the HRMC methodology was published in Mol. Sim. in 2002 . A first version of the code, HRMC 1.0, was published in Comp. Phys. Comm. in 2008 and HRMC 2.0 in 2013 and finally HRMC 2.1 in 2014.&rft.creator=Opletal, George &rft.date=2017&rft.edition=v1&rft.relation=http://dx.doi.org/10.1080/089270204000002584&rft_rights=CSIRO Open Source Software Licence (Based on MIT/BSD Open Source Licence) https://research.csiro.au/dap/licences/csiro-open-source-software-licence-based-on-mit-bsd-open-source-licence/&rft_rights=Data is accessible online and may be reused in accordance with licence conditions&rft_rights=All Rights (including copyright) CSIRO 2017.&rft_subject=HRMC&rft_subject=RMC&rft_subject=EDIP&rft_subject=Hybrid Reverse Monte Carlo&rft_subject=Material&rft_subject=Modelling&rft_subject=Modelling and simulation&rft_subject=Artificial intelligence&rft_subject=INFORMATION AND COMPUTING SCIENCES&rft_subject=Condensed matter physics not elsewhere classified&rft_subject=Condensed matter physics&rft_subject=PHYSICAL SCIENCES&rft.type=Computer Program&rft.language=English Access the software

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CSIRO Open Source Software Licence (Based on MIT/BSD Open Source Licence)
https://research.csiro.au/dap/licences/csiro-open-source-software-licence-based-on-mit-bsd-open-source-licence/

Data is accessible online and may be reused in accordance with licence conditions

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Brief description

A program for generating atomistic models in real space by a combination of empirical potential energy minimization and the fitting of experimentally motivated constraints. Suitable inputs include experimental data such as diffraction data (structure factor and radial distribution functions) and computational data (bond angle, bond length, coordination distributions). Output is a model in Cartesian coordinates in xyz format that can be visualized in standard visualization packages. A manual and tutorial are provided.
Lineage: The original presentation of the HRMC methodology was published in Mol. Sim. in 2002 . A first version of the code, HRMC 1.0, was published in Comp. Phys. Comm. in 2008 and HRMC 2.0 in 2013 and finally HRMC 2.1 in 2014.

Available: 2017-10-10

Data time period: 2002-01-01 to 2017-08-23

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Subjects

Artificial Intelligence | Condensed Matter Physics | Condensed Matter Physics Not Elsewhere Classified | EDIP | HRMC | Hybrid Reverse Monte Carlo | Information and Computing Sciences | Material | Modelling | Modelling and Simulation | Physical Sciences | RMC |

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Identifiers

DOI : 10.4225/08/59DAB19E0C3D8
Handle : 102.100.100/61650
URL : data.csiro.au/collection/csiro:24232