Dataset of MLP errors for MD17
收藏Figshare2021-09-22 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Dataset_of_MLP_errors_for_MD17/14680872/2
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资源简介：
<b>Data sets used to generate learning curves.</b> <br><br>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: <i>KRR-CM, KREG, GAP-SOAP, sGDML, ANI, DPMD and PhysNet</i>. A test set with 20000 geometries was randomly selected for each molecular system to evaluate the model's performance.<br><br>See http://mlatom.com/MLPbenchmark1/ for web-version of the database, where you can further analyze it.
提供机构：
Ge, Fuchun; Dral, Pavlo O.; Pinheiro, Max; Ferré, Nicolas; Barbatti, Mario
创建时间：
2021-09-22
