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) | 9.300 | 9.884 | 11.521 | 67.96 | 84.34 | 81.39 | - | - | Download CIF |
| MACE | P-1 (2) | 9.130 | 9.704 | 11.421 | 68.50 | 84.34 | 80.40 | -650.950 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 9.022 | 9.678 | 11.164 | 68.74 | 83.10 | 81.51 | -66705.227 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 9.270 | 9.854 | 11.483 | 67.95 | 84.22 | 81.39 | -648.972 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.039 | 9.593 | 11.053 | 74.84 | 81.51 | 76.76 | -651.085 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.944 | 9.654 | 10.869 | 73.68 | 80.34 | 79.03 | -66705.288 kJ/mol | 3.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.151 | 9.883 | 11.088 | 72.81 | 79.96 | 78.14 | -648.973 eV | 2.05% | 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.