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  • MLPotential Manual 2021.1

MLPotential Manual 2021.1¶

MLPotential is an interface between the Amsterdam Modeling Suite and several types of machine learning potential backends.

  • PDF version of the MLPotential Manual

Table of Contents:

  • Theory and usage
    • Quickstart guide
    • Theory of ML potentials
    • Installation and uninstallation
    • Included (pre-parameterized) models
    • Custom models (custom parameters)
    • Backends
    • CPU and GPU (CUDA), parallelization
    • Troubleshooting
    • Support
    • Technical information
    • References
  • AMS driver’s tasks and properties
    • Geometry, System definition
    • Tasks: exploring the PES
    • Properties in the AMS driver
  • MLPotential Keywords
  • Index
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