Error AnalysisΒΆ

The emle-analyze executable facilitates analysis of the performance of EMLE-based simulations. It requires a set of single point reference calculations for a trajectory generated with emle-engine (currently only ORCA is supported). It also requires Minimal Basis Iterative Stockholder (MBIS) decomposition of the in-vacuo electronic density of the QM region with HORTON.

Usage:

emle-analyze --qm-xyz qm.xyz \
             --pc.xyz pc.xyz \
             --orca-tarball orca.tar \
             --backend [deepmd, ani2x, mace] \
             --alpha \
             result.mat

Here qm.xyz and pc.xyz are the QM and MM XYZ trajectories written out by emle-engine during dynamics. model.mat specifies the path to the EMLE model used. orca.tar is a tarball containing single point ORCA calculations and corresponding HORTON outputs. All files should be named as index.* where index is a numeric value identifying the snapshot (does not have to be consecutive) and the extensions are:

  • .vac.orca: ORCA output for gas phase calculation. When --alpha argument is provided, must also include molecular dipolar polarizability (%elprop Polar)

  • .h5: HORTON output for gas phase calculation

  • .pc.orca: ORCA output for calculation with point charges

  • .pc: charges and positions of the point charges (the ones used for .pc.orca calculation)

  • .vpot: output of orca_vpot, electrostatic potential of gas phase system at the positions of the point charges

The optional --backend argument allows extraction of energies from the in vacuo backend. Currently, only the deepmd, mace, and ani2x backends are supported by emle-analyze. When the deepmd or mace backend is used a model file must be provided with the --deepmd-model or --mace-model arguments.