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 | Cc (9) | 14.190 | 16.500 | 7.736 | 90.00 | 101.18 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.854 | 16.148 | 7.593 | 90.00 | 102.23 | 90.00 | -1151.880 eV | 1.15% | Download CIF |
| MACE-OFF | Cc (9) | 13.723 | 15.808 | 7.644 | 90.00 | 101.02 | 90.00 | -123000.109 kJ/mol | 1.46% | Download CIF |
| UMA Best | Cc (9) | 14.105 | 16.334 | 7.671 | 90.00 | 101.27 | 90.00 | -1146.229 eV | 0.42% | Download CIF |
| GAFF+MACE | Cc (9) | 13.746 | 15.988 | 7.597 | 90.00 | 100.55 | 90.00 | -1151.826 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 13.700 | 15.987 | 7.683 | 90.00 | 99.70 | 90.00 | -122999.985 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Cc (9) | 13.835 | 16.105 | 7.820 | 90.00 | 100.47 | 90.00 | -1146.084 eV | 1.06% | 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.