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) | 3.947 | 6.716 | 10.107 | 104.87 | 90.72 | 104.44 | - | - | Download CIF |
| MACE | P-1 (2) | 4.029 | 7.321 | 9.813 | 77.51 | 85.01 | 74.48 | -160.154 eV | 8.17% | Download CIF |
| MACE-OFF | P-1 (2) | 3.749 | 6.545 | 9.979 | 76.17 | 88.18 | 77.33 | -25292.285 kJ/mol | 6.87% | Download CIF |
| UMA Best | P-1 (2) | 3.976 | 6.753 | 10.211 | 104.84 | 90.88 | 104.53 | -159.153 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.013 | 7.272 | 9.717 | 77.17 | 88.12 | 75.53 | -160.127 eV | 7.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.715 | 6.595 | 9.851 | 76.38 | 89.28 | 76.97 | -25292.286 kJ/mol | 7.02% | Download CIF |
| GAFF+UMA | P1 (1) | 4.027 | 6.853 | 10.077 | 105.73 | 90.45 | 105.77 | -159.145 eV | 0.95% | 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.