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) | 8.400 | 12.969 | 24.232 | 90.33 | 91.36 | 106.02 | - | - | Download CIF |
| MACE | P-1 (2) | 8.216 | 12.767 | 23.645 | 90.80 | 91.62 | 106.38 | -1648.380 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 8.291 | 12.682 | 23.793 | 89.91 | 88.48 | 74.48 | -183435.526 kJ/mol | 4.12% | Download CIF |
| UMA Best | P-1 (2) | 8.404 | 12.973 | 24.240 | 90.32 | 91.37 | 106.01 | -1646.776 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.207 | 12.714 | 23.540 | 91.51 | 90.97 | 107.12 | -1648.309 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.495 | 12.410 | 23.610 | 90.69 | 92.11 | 106.86 | -183435.482 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.577 | 12.635 | 24.001 | 90.73 | 91.48 | 107.05 | -1646.827 eV | 1.08% | 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.