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) | 5.000 | 11.494 | 13.874 | 74.21 | 79.64 | 84.11 | - | - | Download CIF |
| MACE | P-1 (2) | 4.959 | 11.315 | 13.597 | 76.33 | 80.26 | 84.86 | -520.283 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 4.929 | 11.265 | 13.612 | 74.06 | 79.88 | 83.69 | -53054.682 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 5.002 | 11.500 | 13.883 | 74.24 | 79.64 | 84.12 | -518.678 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.904 | 11.353 | 13.639 | 76.48 | 79.87 | 84.57 | -520.267 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.774 | 11.384 | 14.135 | 104.90 | 97.46 | 98.41 | -53054.638 kJ/mol | 7.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.853 | 11.518 | 14.265 | 104.55 | 97.69 | 97.77 | -518.599 eV | 6.74% | 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.