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) | 12.554 | 26.146 | 12.752 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.470 | 13.034 | 24.732 | 90.00 | 90.00 | 90.00 | -2813.074 eV | 24.13% | Download CIF |
| MACE-OFF | Pbca (61) | 12.539 | 25.571 | 12.741 | 90.00 | 90.00 | 90.00 | -271849.354 kJ/mol | 0.40% | Download CIF |
| UMA | Pbca (61) | 12.586 | 26.055 | 12.790 | 90.00 | 90.00 | 90.00 | -2801.493 eV | 0.15% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.434 | 12.713 | 25.398 | 90.00 | 90.00 | 90.00 | -2813.454 eV | 25.25% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.445 | 25.601 | 12.545 | 90.00 | 90.00 | 90.00 | -271850.035 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 12.540 | 26.088 | 12.718 | 90.00 | 90.00 | 90.00 | -2801.900 eV | 0.10% | 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.