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) | 7.638 | 7.822 | 32.130 | 93.75 | 91.22 | 109.09 | - | - | Download CIF |
| MACE | P-1 (2) | 7.678 | 7.830 | 30.246 | 85.58 | 89.81 | 71.55 | -1164.268 eV | 5.44% | Download CIF |
| MACE-OFF | P-1 (2) | 7.519 | 7.790 | 30.881 | 93.52 | 90.11 | 109.42 | -137092.618 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 7.640 | 7.826 | 32.140 | 93.75 | 91.21 | 109.10 | -1157.002 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.667 | 7.882 | 29.940 | 85.29 | 87.75 | 72.43 | -1164.206 eV | 5.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.505 | 7.821 | 30.827 | 87.34 | 89.98 | 70.22 | -137092.628 kJ/mol | 5.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.677 | 7.840 | 32.465 | 92.88 | 90.42 | 109.65 | -1156.957 eV | 0.50% | 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.