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 | Pbca (61) | 9.400 | 23.640 | 11.411 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.887 | 24.081 | 11.499 | 90.00 | 90.00 | 90.00 | -1701.120 eV | 1.35% | Download CIF |
| MACE-OFF | Pbca (61) | 8.896 | 23.636 | 11.284 | 90.00 | 90.00 | 90.00 | -195340.360 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pbca (61) | 9.401 | 23.646 | 11.413 | 90.00 | 90.00 | 90.00 | -1695.861 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.890 | 24.117 | 11.482 | 90.00 | 90.00 | 90.00 | -1701.119 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.597 | 24.146 | 11.274 | 90.00 | 90.00 | 90.00 | -195340.489 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.289 | 23.961 | 11.292 | 90.00 | 90.00 | 90.00 | -1695.799 eV | 0.60% | 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.