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 | P61 (169) | 8.998 | 8.998 | 40.312 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P61 (169) | 8.984 | 8.984 | 40.255 | 90.00 | 90.00 | 120.00 | -1926.456 eV | 0.08% | Download CIF |
| MACE-OFF | P61 (169) | 8.785 | 8.785 | 39.813 | 90.00 | 90.00 | 120.00 | -181133.680 kJ/mol | 0.99% | Download CIF |
| UMA | P61 (169) | 9.000 | 9.000 | 40.318 | 90.00 | 90.00 | 120.00 | -1921.561 eV | 0.01% | Download CIF |
| GAFF+MACE | P61 (169) | 8.932 | 8.932 | 40.095 | 90.00 | 90.00 | 120.00 | -1926.168 eV | 0.33% | Download CIF |
| GAFF+MACE-OFF | P61 (169) | 8.840 | 8.840 | 39.854 | 90.00 | 90.00 | 120.00 | -181133.621 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA Best | P61 (169) | 8.998 | 8.998 | 40.325 | 90.00 | 90.00 | 120.00 | -1921.552 eV | 0.01% | 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.