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) | 11.450 | 12.300 | 12.356 | 75.63 | 89.09 | 84.93 | - | - | Download CIF |
| MACE | P-1 (2) | 11.091 | 11.737 | 12.374 | 75.04 | 87.70 | 79.69 | -551.702 eV | 1.98% | Download CIF |
| MACE-OFF | P-1 (2) | 10.900 | 12.344 | 12.552 | 104.27 | 96.12 | 91.25 | -66409.918 kJ/mol | 5.01% | Download CIF |
| UMA Best | P-1 (2) | 11.076 | 12.323 | 12.344 | 75.70 | 84.79 | 89.23 | -549.567 eV | 1.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.344 | 11.422 | 11.762 | 103.28 | 102.52 | 91.89 | -552.921 eV | 8.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.186 | 11.385 | 11.981 | 102.81 | 90.94 | 95.02 | -66411.605 kJ/mol | 5.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.032 | 11.420 | 12.068 | 102.39 | 91.66 | 94.64 | -550.813 eV | 5.80% | 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.