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) | 5.686 | 10.102 | 10.221 | 80.77 | 80.73 | 86.03 | - | - | Download CIF |
| MACE | P-1 (2) | 5.520 | 9.642 | 10.077 | 81.24 | 80.01 | 82.96 | -393.049 eV | 1.87% | Download CIF |
| MACE-OFF | P-1 (2) | 5.530 | 9.785 | 9.887 | 79.73 | 85.85 | 78.58 | -43613.125 kJ/mol | 2.78% | Download CIF |
| UMA Best | P-1 (2) | 5.676 | 10.105 | 10.221 | 80.74 | 80.51 | 85.94 | -390.957 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.449 | 9.613 | 10.243 | 81.92 | 79.21 | 82.24 | -393.051 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.504 | 9.829 | 9.895 | 79.51 | 78.33 | 86.52 | -43613.153 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.368 | 10.207 | 10.570 | 80.14 | 78.68 | 86.85 | -390.887 eV | 2.00% | 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.