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) | 9.969 | 14.728 | 10.179 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.942 | 14.100 | 10.205 | 90.00 | 90.00 | 90.00 | -980.367 eV | 0.80% | Download CIF |
| MACE-OFF | Pbca (61) | 9.778 | 14.530 | 10.016 | 90.00 | 90.00 | 90.00 | -123807.852 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbca (61) | 9.980 | 14.745 | 10.191 | 90.00 | 90.00 | 90.00 | -975.797 eV | 0.06% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.752 | 14.026 | 10.510 | 90.00 | 90.00 | 90.00 | -980.374 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.202 | 14.406 | 10.610 | 90.00 | 90.00 | 90.00 | -123807.902 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.438 | 14.494 | 11.049 | 90.00 | 90.00 | 90.00 | -975.769 eV | 2.58% | 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.