Accession Number:



Machine Learning Intermolecular Potentials for 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry-Adapted Perturbation Theory

Descriptive Note:

[Technical Report, Technical Report]

Corporate Author:

US Army Research Laboratory

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In this report, intermolecular potentials for 1,3,5-triamino-2,4,6-trinitrobenzene TATB are developed using machine learning techniques. Three potentials based on support vector regression, kernel ridge regression, and a neural network are fit using symmetry-adapted perturbation theory. The potentials are used to explore minima on the TATB dimer potential energy surface. It is demonstrated that the ab initio potential energy surface is accurately characterized by the machine learning potentials and that machine learning methods can accurately describe noncovalent interactions in energetic materials.

Subject Categories:

  • Computer Programming and Software
  • Ammunition and Explosives

Distribution Statement:

[A, Approved For Public Release]