HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 12.846 | 7.698 | 19.428 | 90.00 | 122.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.499 | 7.407 | 19.019 | 90.00 | 121.35 | 90.00 | -1035.328 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 12.565 | 7.522 | 18.840 | 90.00 | 122.50 | 90.00 | -132548.074 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 12.831 | 7.690 | 19.381 | 90.00 | 122.23 | 90.00 | -1030.500 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.474 | 7.323 | 19.392 | 90.00 | 121.88 | 90.00 | -1035.354 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.884 | 7.289 | 19.823 | 90.00 | 124.83 | 90.00 | -132547.751 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.260 | 7.437 | 20.351 | 90.00 | 125.47 | 90.00 | -1030.056 eV | 2.19% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.