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Documentation - emphasise the difference to ASE #338

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jan-janssen opened this issue Sep 12, 2024 · 0 comments
Open

Documentation - emphasise the difference to ASE #338

jan-janssen opened this issue Sep 12, 2024 · 0 comments

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@jan-janssen
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The atomistics package is designed to provide the user full control of the parallel execution of their workflows, while ASE hides the execution from the users. The goal of this approach is enable a vectorised approach to working with large number of calculation. This especially applies to:

  • Sample Chemical Space - generate a vector of structures for example with special quasi random structures.
  • Convergence Tests - execute the same calculation with one parameter being modified like the energy cutoff or the kpoint mesh.
  • Optimise Hyperparameters for Machine Learning Potentials - this includes fitting multiple potentials to the same training dataset with different atomic cutoff radii or number of coefficients and then use this vector of interatomic potentials to evaluate material properties.
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