Fitting molecular Energies, Forces and Chemical shifts with scalable Gaussian Processes by Stochastic Variational Inference
Current scope of the project is focused on the following applications:
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for i in */.git; do ( echo $i; cd $i/..; git pull; ); doneFitting molecular Energies, Forces and Chemical shifts and Chemical Discovery with Scalable Gaussian Processes by Stochastic Variational Inference
Artificial force rotations for fast sampling of the rotational energy profiles of molecular systems by structure optimization and molecular dynamics
A scalable and versatile library to generate representations for atomic-scale learning
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