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 | P21 (4) | 5.522 | 14.646 | 9.625 | 90.00 | 97.84 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.538 | 14.728 | 9.642 | 90.00 | 97.38 | 90.00 | -527.227 eV | 0.21% | Download CIF |
| MACE-OFF | P21 (4) | 5.144 | 13.418 | 9.746 | 90.00 | 99.20 | 90.00 | -51304.700 kJ/mol | 2.87% | Download CIF |
| UMA Best | P21 (4) | 5.522 | 14.648 | 9.618 | 90.00 | 97.83 | 90.00 | -525.833 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.558 | 14.612 | 9.676 | 90.00 | 96.88 | 90.00 | -527.170 eV | 0.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.447 | 14.340 | 9.573 | 90.00 | 98.19 | 90.00 | -51881.753 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21 (4) | 5.535 | 14.569 | 9.654 | 90.00 | 97.75 | 90.00 | -525.774 eV | 0.19% | 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.