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) | 5.914 | 6.048 | 17.741 | 93.19 | 94.59 | 114.64 | - | - | Download CIF |
| MACE | P-1 (2) | 5.393 | 5.855 | 17.205 | 96.48 | 94.91 | 112.92 | -355.967 eV | 3.00% | Download CIF |
| MACE-OFF | P-1 (2) | 5.558 | 5.583 | 17.617 | 85.10 | 89.78 | 63.79 | -34857.782 kJ/mol | 8.30% | Download CIF |
| UMA | P-1 (2) | 5.823 | 5.958 | 17.936 | 94.89 | 95.53 | 113.93 | -353.421 eV | 1.00% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.509 | 5.777 | 17.668 | 96.61 | 93.83 | 114.34 | -355.692 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.840 | 5.889 | 17.405 | 93.15 | 95.50 | 113.13 | -35426.253 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 5.922 | 5.954 | 17.991 | 95.00 | 93.57 | 114.31 | -353.097 eV | 0.81% | 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.