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) | 6.720 | 11.405 | 14.798 | 86.67 | 85.76 | 74.95 | - | - | Download CIF |
| MACE | P-1 (2) | 6.695 | 11.236 | 14.388 | 86.92 | 85.18 | 75.20 | -726.803 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 6.557 | 11.169 | 14.517 | 87.99 | 85.56 | 75.07 | -85151.568 kJ/mol | 1.22% | Download CIF |
| UMA Best | P-1 (2) | 6.721 | 11.412 | 14.814 | 86.73 | 85.76 | 74.95 | -724.422 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.699 | 11.974 | 13.469 | 90.51 | 90.00 | 106.23 | -726.810 eV | 6.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.577 | 11.480 | 14.142 | 88.77 | 89.99 | 73.37 | -85151.615 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.672 | 12.129 | 13.696 | 90.94 | 90.04 | 105.95 | -724.387 eV | 6.08% | 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.