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) | 7.369 | 7.850 | 9.191 | 86.42 | 87.91 | 63.21 | - | - | Download CIF |
| MACE | P-1 (2) | 7.690 | 7.821 | 9.149 | 90.60 | 92.91 | 118.91 | -322.125 eV | 6.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.336 | 7.799 | 9.104 | 86.58 | 87.95 | 63.15 | -40401.295 kJ/mol | 0.37% | Download CIF |
| UMA Best | P-1 (2) | 7.417 | 7.867 | 9.208 | 86.15 | 87.98 | 63.05 | -321.139 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.481 | 7.990 | 9.141 | 67.32 | 75.98 | 73.87 | -322.205 eV | 4.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.497 | 7.992 | 8.191 | 72.98 | 80.04 | 79.13 | -40401.330 kJ/mol | 5.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.695 | 7.805 | 8.689 | 80.47 | 71.14 | 79.88 | -321.076 eV | 5.39% | 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.