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) | 6.405 | 12.991 | 9.797 | 90.00 | 93.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.101 | 12.618 | 9.313 | 90.00 | 94.49 | 90.00 | -532.397 eV | 2.23% | Download CIF |
| MACE-OFF | P21 (4) | 6.292 | 12.716 | 9.574 | 90.00 | 92.03 | 90.00 | -54256.820 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21 (4) | 6.408 | 12.997 | 9.803 | 90.00 | 93.05 | 90.00 | -527.815 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.338 | 12.904 | 9.413 | 90.00 | 97.03 | 90.00 | -532.105 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.345 | 13.007 | 9.480 | 90.00 | 94.88 | 90.00 | -54256.759 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21 (4) | 6.429 | 13.035 | 9.582 | 90.00 | 94.90 | 90.00 | -527.747 eV | 0.66% | 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.