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 | P-1 (2) | 4.895 | 7.497 | 12.004 | 79.50 | 80.55 | 76.67 | - | - | Download CIF |
| MACE | P-1 (2) | 5.012 | 7.540 | 11.979 | 77.48 | 79.43 | 74.71 | -283.290 eV | 1.00% | Download CIF |
| MACE-OFF | P-1 (2) | 4.908 | 7.511 | 11.943 | 79.33 | 80.41 | 76.61 | -38273.593 kJ/mol | 0.19% | Download CIF |
| UMA Best | P-1 (2) | 4.892 | 7.497 | 11.999 | 79.52 | 80.53 | 76.68 | -282.081 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.147 | 7.556 | 11.777 | 77.36 | 78.75 | 73.07 | -283.303 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.908 | 7.556 | 11.874 | 79.07 | 80.62 | 76.64 | -38273.592 kJ/mol | 0.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.862 | 7.629 | 12.511 | 77.54 | 80.20 | 76.79 | -282.068 eV | 1.33% | 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.