Dataset of MLP errors for MD17
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下载链接：
https://figshare.com/articles/dataset/Dataset_of_MLP_errors_for_MD17/14680872
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资源简介：
Data sets used to generate learning curves.
The two data sets contain the prediction errors (root-mean-square errors) obtained with different machine learning potentials (MLPs) for both energy and gradients of all molecules available in the MD17 database. The following MLP models were tested: KRR-CM, KREG, GAP-SOAP, sGDML, ANI, DPMD and PhysNet. A test set with 20000 geometries was randomly selected for each molecular system to evaluate the model's performance.
See http://mlatom.com/MLPbenchmark1/ for web-version of the database, where you can further analyze it.
创建时间：
2021-09-10
