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 | P1 (1) | 9.197 | 10.519 | 11.215 | 66.72 | 71.43 | 79.00 | - | - | Download CIF |
| MACE | P1 (1) | 8.947 | 10.297 | 11.086 | 66.62 | 71.50 | 79.13 | -607.872 eV | 1.03% | Download CIF |
| MACE-OFF | P1 (1) | 9.002 | 10.262 | 11.070 | 67.43 | 71.79 | 79.43 | -56120.271 kJ/mol | 1.12% | Download CIF |
| UMA Best | P1 (1) | 9.193 | 10.518 | 11.213 | 66.77 | 71.46 | 79.04 | -605.301 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 8.883 | 10.101 | 11.155 | 67.65 | 71.70 | 80.43 | -607.845 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.968 | 10.103 | 11.119 | 68.95 | 71.98 | 82.42 | -56120.227 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P1 (1) | 9.078 | 10.241 | 11.188 | 68.43 | 71.95 | 82.16 | -605.264 eV | 1.20% | 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.