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) | 12.876 | 17.506 | 18.299 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.621 | 17.030 | 18.013 | 90.00 | 90.00 | 90.00 | -2751.710 eV | 1.04% | Download CIF |
| MACE-OFF | Pbca (61) | 12.713 | 17.493 | 17.437 | 90.00 | 90.00 | 90.00 | -283426.528 kJ/mol | 1.01% | Download CIF |
| UMA Best | Pbca (61) | 12.877 | 17.476 | 18.125 | 90.00 | 90.00 | 90.00 | -2740.975 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.639 | 17.177 | 17.752 | 90.00 | 90.00 | 90.00 | -2751.801 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.662 | 17.632 | 17.197 | 90.00 | 90.00 | 90.00 | -283426.689 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.792 | 17.278 | 18.191 | 90.00 | 90.00 | 90.00 | -2740.919 eV | 0.42% | 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.