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MDIL-SNU / SIMPLE-NN

SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
GNU General Public License v3.0
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position consistenty #103

Closed JisuJung928 closed 3 years ago

JisuJung928 commented 3 years ago

When the atom is located near the boundary, ase has inconsistency between cartesian and direct. It causes different symmetry function values even in the perfect bulk.