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torchani
aiqm/torchani
Python
TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.
556
139
aimnet
aiqm/aimnet
Python
Atoms In Molecules Neural Network Potential
108
29