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) | 7.797 | 8.002 | 10.177 | 99.92 | 105.93 | 92.10 | - | - | Download CIF |
| MACE | P-1 (2) | 7.639 | 8.795 | 8.950 | 72.55 | 75.80 | 86.17 | -379.696 eV | 9.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.638 | 7.833 | 10.029 | 99.91 | 105.32 | 92.66 | -58446.138 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 7.883 | 8.030 | 10.214 | 99.84 | 106.30 | 92.13 | -377.791 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.551 | 8.752 | 9.087 | 72.71 | 76.32 | 86.28 | -379.687 eV | 9.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.752 | 7.813 | 9.687 | 98.16 | 104.85 | 90.00 | -58446.140 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.040 | 8.048 | 9.794 | 101.65 | 103.29 | 91.58 | -377.763 eV | 1.70% | 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.