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) | 5.433 | 17.374 | 13.315 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.357 | 16.646 | 12.945 | 90.00 | 90.00 | 90.00 | -793.337 eV | 1.39% | Download CIF |
| MACE-OFF | Pbca (61) | 5.448 | 16.337 | 12.447 | 90.00 | 90.00 | 90.00 | -106120.787 kJ/mol | 2.13% | Download CIF |
| UMA Best | Pbca (61) | 5.469 | 17.249 | 13.368 | 90.00 | 90.00 | 90.00 | -790.142 eV | 0.30% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.347 | 15.662 | 13.513 | 90.00 | 90.00 | 90.00 | -793.215 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.448 | 15.764 | 13.135 | 90.00 | 90.00 | 90.00 | -106120.844 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.465 | 16.272 | 14.065 | 90.00 | 90.00 | 90.00 | -790.077 eV | 2.09% | 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.