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) | 7.937 | 8.898 | 12.014 | 90.54 | 102.15 | 96.16 | - | - | Download CIF |
| MACE | P-1 (2) | 7.850 | 8.672 | 11.820 | 89.78 | 76.44 | 84.04 | -546.717 eV | 4.45% | Download CIF |
| MACE-OFF | P-1 (2) | 7.758 | 8.780 | 11.879 | 89.74 | 76.95 | 82.91 | -63167.501 kJ/mol | 4.42% | Download CIF |
| UMA Best | P-1 (2) | 7.940 | 8.906 | 12.027 | 90.51 | 102.16 | 96.22 | -544.890 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.329 | 8.447 | 12.746 | 91.77 | 103.35 | 93.85 | -546.907 eV | 3.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.255 | 8.687 | 12.488 | 92.48 | 102.27 | 91.64 | -63167.553 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.612 | 8.759 | 12.374 | 89.57 | 78.02 | 89.12 | -544.887 eV | 4.42% | 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.