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) | 3.776 | 5.869 | 10.316 | 90.17 | 95.41 | 99.26 | - | - | Download CIF |
| MACE | P-1 (2) | 3.778 | 5.735 | 10.116 | 90.80 | 94.14 | 101.67 | -152.192 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 3.702 | 5.753 | 10.256 | 90.55 | 96.18 | 99.36 | -16470.750 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 3.781 | 5.885 | 10.328 | 90.11 | 95.46 | 99.16 | -151.572 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.904 | 5.596 | 10.068 | 89.66 | 85.77 | 79.96 | -152.177 eV | 4.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.769 | 5.447 | 10.221 | 87.87 | 84.52 | 84.75 | -16470.738 kJ/mol | 3.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.966 | 5.671 | 10.319 | 88.33 | 85.41 | 84.74 | -151.561 eV | 3.85% | 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.