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) | 5.377 | 10.105 | 12.320 | 70.85 | 82.89 | 84.87 | - | - | Download CIF |
| MACE | P-1 (2) | 5.350 | 9.959 | 12.086 | 68.33 | 82.88 | 84.20 | -423.131 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 5.190 | 9.771 | 12.076 | 70.97 | 80.90 | 82.05 | -46825.377 kJ/mol | 1.92% | Download CIF |
| UMA Best | P-1 (2) | 5.344 | 10.054 | 12.254 | 70.71 | 82.36 | 84.32 | -421.034 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.384 | 9.922 | 12.130 | 67.30 | 82.38 | 83.89 | -423.135 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.027 | 9.892 | 12.382 | 69.99 | 81.34 | 81.75 | -46825.369 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.181 | 10.180 | 12.513 | 69.84 | 82.43 | 83.41 | -421.012 eV | 1.26% | 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.