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 | P-1 (2) | 8.262 | 9.079 | 10.065 | 89.27 | 70.86 | 79.72 | - | - | Download CIF |
| MACE | P-1 (2) | 8.414 | 8.704 | 9.817 | 80.15 | 67.32 | 77.33 | -481.128 eV | 2.80% | Download CIF |
| MACE-OFF | P-1 (2) | 8.085 | 8.796 | 9.794 | 92.92 | 106.99 | 96.41 | -52932.155 kJ/mol | 6.55% | Download CIF |
| UMA Best | P-1 (2) | 8.269 | 9.085 | 10.075 | 89.30 | 70.86 | 79.73 | -478.650 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.123 | 9.131 | 9.732 | 79.95 | 67.35 | 77.61 | -480.971 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.854 | 9.282 | 10.185 | 87.15 | 77.00 | 74.40 | -52932.065 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.104 | 9.913 | 10.189 | 81.88 | 74.09 | 66.45 | -478.257 eV | 4.27% | 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.