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 | P212121 (19) | 9.383 | 9.860 | 13.868 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.463 | 9.876 | 13.813 | 90.00 | 90.00 | 90.00 | -895.426 eV | 0.24% | Download CIF |
| MACE-OFF | P212121 (19) | 8.881 | 9.802 | 13.985 | 90.00 | 90.00 | 90.00 | -99680.915 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 9.362 | 9.837 | 13.862 | 90.00 | 90.00 | 90.00 | -891.859 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.496 | 9.852 | 13.749 | 90.00 | 90.00 | 90.00 | -895.404 eV | 0.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.025 | 9.640 | 13.997 | 90.00 | 90.00 | 90.00 | -99680.804 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.405 | 9.783 | 13.914 | 90.00 | 90.00 | 90.00 | -891.728 eV | 0.23% | 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.