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SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
Python 169 27
SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
Python 47 23
C++ 42 17
Python 20 11
Metadynamics code on the G-space.
C++ 14 4
SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)
C++ 13 2
data or scripts for SevenNet tutorials
Lab utility