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Top 2 metadynamics open source projects

Sparse Gaussian Process Potentials

✭ 17

python chemistry physics density-functional-theory molecular-dynamics-simulation machinelearning gaussian-processes metadynamics sparse-gaussian-processes ab-initio-simulations metadynamics-simulations

Using supervised machine learning to build collective variables for accelerated sampling

✭ 20

Jupyter Notebook machine-learning openmm supervised-learning enhanced-sampling plumed supervised-machine-learning metadynamics collective-variables accelerated-sampling

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