Representation for the Atomic Environments Sample Clauses

Representation for the Atomic Environments. ‌ The necessity of developing representations for atomic environments has been discussed in Chapter 4. To our knowledge, there is no available representation scheme for doing machine learning on forces, in which case, typical descriptor developed for ML of energy quantity does not work. The local atomic environment associated with the QM force embraces the SO(3) sym- metry group. However, if described in the usual Cartesian coordinate, the orientation |F| 0.35 Force (eV/A) 0.30 0.25 0.20 0.15 0.10 0.05 0.00 3 Fx Fy Fz 0.6 Force (eV/A) 0.5 0.1 0.0 3 4 5 6 7 8 9 4 5 6 7 8 9 Cutoff Radius (A)
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