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) | 9.739 | 9.916 | 12.837 | 89.85 | 71.99 | 64.99 | - | - | Download CIF |
| MACE | P-1 (2) | 9.525 | 9.549 | 12.699 | 70.58 | 88.57 | 63.94 | -695.816 eV | 4.58% | Download CIF |
| MACE-OFF | P-1 (2) | 9.388 | 9.608 | 12.596 | 89.90 | 72.60 | 63.28 | -74965.947 kJ/mol | 1.65% | Download CIF |
| UMA Best | P-1 (2) | 9.621 | 9.814 | 12.732 | 89.43 | 71.79 | 64.61 | -692.718 eV | 0.60% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.496 | 9.643 | 12.654 | 70.00 | 88.12 | 62.99 | -695.796 eV | 4.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.364 | 9.875 | 12.376 | 89.48 | 71.68 | 64.09 | -74965.866 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.265 | 10.249 | 12.294 | 90.03 | 106.49 | 113.51 | -692.475 eV | 9.78% | 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.