https://courses.physics.illinois.edu/phys498art/sp2018/PHYS489ART_SC_KP.pdf
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The 2nd generation of our atoms-in-molecules neural network potential (AIMNet2), which is applicable to species composed of up to 14 chemical elements in both neutral and charged states, making it a valuable method for modeling the majority of non-metallic compounds. Using an exhaustive dataset of 2 x 107 hybrid DFT level of theory quantum chemical calculations, AIMNet2 combines ML-parameterized short-range and physics-based long-range terms to attain generalizability that reaches from simple organics to diverse molecules with “exotic” element-organic bonding.
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(Top) acoustic phonons, where the movement of atoms is in phase (Bottom) optical phonons, where the movement of atoms is out-of-phase. Optical phonons can be excited by electromagnetic waves. https://www.researchgate.net/figure/Two-types-of-phonon-modes-in-crystalline-structure-up-acoustic-phonons-where-the_fig16_333337278