Matbench v0.
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1 test dataset for predicting vibration properties from crystal structure. Original data retrieved from Petretto et al. Original calculations done via ABINIT in the harmonic approximation based on density functional perturbation theory. Removed entries having a formation energy (or energy above the convex hull) more than 150meV. If you are viewing this on MPContribs-ML interactively, please ensure the order of theidentifiers is sequential (mb-phonons-0001, mb-phonons-0002, etc.) before benchmarking.
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entries | 1265 |