Data Catalog

• Federal

  LAMMPS Simulation Data of Alchemical Processes

  National Institute of Standards and Technology —

  This data includes a four alchemical processes with data files generated with the python package: generate_alchemical_lammps (DOI from MIDAS) and the resulting output...

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  • 868 more in dataset
• Federal

  LAMMPS Simulation Data of Alchemical Processes

  Department of Commerce —

  This data includes a four alchemical processes with data files generated with the python package: generate_alchemical_lammps (DOI from MIDAS) and the resulting output...

  • TEXT
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  • 868 more in dataset
• Federal

  Python Package for Generating LAMMPS Input Scripts for Alchemical Processes: generate_alchemical_lammps_inputs

  National Institute of Standards and Technology —

  The parsers featured in this module are constructed to parse LAMMPS output files, (i.e., dump files), containing data for given potential energy values (an...

  • This python program is hosted on GitHub
• Federal

  Python Package for Generating LAMMPS Input Scripts for Alchemical Processes: generate_alchemical_lammps_inputs

  Department of Commerce —

  The parsers featured in this module are constructed to parse LAMMPS output files, (i.e., dump files), containing data for given potential energy values (an...

  • This python program is hosted on GitHub

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