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) | 15.087 | 33.368 | 16.322 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 14.696 | 32.642 | 16.132 | 90.00 | 90.00 | 90.00 | -5315.887 eV | 0.99% | Download CIF |
| MACE-OFF | Pbca (61) | 14.861 | 32.752 | 16.012 | 90.00 | 90.00 | 90.00 | -524994.076 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pbca (61) | 15.076 | 33.324 | 16.274 | 90.00 | 90.00 | 90.00 | -5292.358 eV | 0.08% | Download CIF |
| GAFF+MACE | Pbca (61) | 15.022 | 32.455 | 15.809 | 90.00 | 90.00 | 90.00 | -5314.699 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 14.868 | 32.227 | 15.856 | 90.00 | 90.00 | 90.00 | -524994.121 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pbca (61) | 15.033 | 32.598 | 16.001 | 90.00 | 90.00 | 90.00 | -5291.894 eV | 0.77% | 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.