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) | 3.837 | 5.928 | 10.325 | 90.67 | 95.23 | 100.69 | - | - | Download CIF |
| MACE | P-1 (2) | 3.793 | 5.765 | 10.114 | 90.99 | 94.14 | 102.26 | -152.193 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 3.723 | 5.787 | 10.252 | 90.87 | 96.46 | 100.86 | -16470.750 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 3.842 | 5.949 | 10.342 | 90.54 | 95.30 | 100.58 | -151.574 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.901 | 5.599 | 10.068 | 89.68 | 85.77 | 79.89 | -152.178 eV | 4.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.767 | 5.447 | 10.222 | 87.88 | 84.52 | 84.70 | -16470.738 kJ/mol | 4.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.966 | 5.680 | 10.325 | 88.32 | 85.50 | 84.66 | -151.561 eV | 3.86% | 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.