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) | 5.519 | 7.618 | 17.449 | 90.95 | 98.04 | 108.74 | - | - | Download CIF |
| MACE | P-1 (2) | 5.302 | 7.545 | 17.484 | 91.87 | 95.07 | 105.56 | -468.224 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 5.352 | 7.420 | 17.232 | 90.50 | 98.43 | 107.16 | -59844.965 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 5.528 | 7.655 | 17.512 | 90.82 | 98.03 | 108.46 | -467.538 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.273 | 7.462 | 17.601 | 92.97 | 94.00 | 104.59 | -468.235 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.357 | 7.447 | 17.195 | 85.05 | 81.16 | 72.76 | -59844.949 kJ/mol | 6.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.486 | 7.741 | 17.403 | 89.45 | 81.06 | 72.52 | -467.534 eV | 5.48% | 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.