Choosing the right molecular machine learning potential

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This is a collection containing all scripts, data sets and figures of learning curves related to the benchmark paper of machine learning interatomic potentials entitled "Choosing the right molecular machine learning potential".

FUNDING

National Natural Science Foundation of China (No. 22003051)

European Research Council (ERC)Advanced grant SubNano (Grant agreement 832237)

REFERENCES

https://pubs.rsc.org/en/content/articlelanding/2021/sc/d1sc03564a

COLLECTION SIZE

411.33 MB

CATEGORIES

KEYWORDS

machine Learning Methods Enable Predictive Modeling Potential Energy Surfaces Neural Networks (NN)kernel methods molecular descriptors Quantum Chemistry Computational Chemistry Knowledge Representation and Machine Learning

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