Model information

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Model name
h2o
Description
This model predicts the density matrix of single water molecules using the default QZP basis set in SIESTA.
Authors
  • Pol Febrer (pol.febrer@icn2.cat)
Data properties
  • Symmetric matrix: True
  • Subtract point contributions: True
  • Matrix type: density_matrix
Basis
  • Type: 1. Irreps: 4x0e+3x1o. MaxR: 3.024.
  • Type: 8. Irreps: 4x0e+4x1o+3x2e. MaxR: 2.531.
Test metrics summary
mean max
block_type_mse 2.070000e-07 1.405000e-06
elementwise_mse 9.474000e-08 6.406000e-07
node_mse 4.196000e-08 2.669000e-07
edge_mse 1.651000e-07 1.139000e-06
block_type_mse_threshold 2.140000e-04 1.456000e-03
block_type_mse_sigmoid_thresh 2.135000e-04 1.456000e-03
normalized_density_error 1.537000e-03 4.338000e-03
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