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) | 7.242 | 8.371 | 16.587 | 84.32 | 78.72 | 70.01 | - | - | Download CIF |
| MACE | P-1 (2) | 7.489 | 8.167 | 16.438 | 81.35 | 76.93 | 67.84 | -613.750 eV | 1.77% | Download CIF |
| MACE-OFF | P-1 (2) | 7.114 | 8.209 | 16.388 | 84.46 | 78.07 | 69.95 | -73557.863 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 7.246 | 8.378 | 16.602 | 84.31 | 78.69 | 69.98 | -611.020 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.822 | 7.920 | 15.902 | 76.18 | 83.34 | 68.70 | -613.703 eV | 4.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.680 | 7.781 | 16.052 | 85.32 | 77.76 | 69.55 | -73557.639 kJ/mol | 2.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.899 | 7.918 | 16.209 | 77.14 | 84.60 | 69.49 | -610.845 eV | 4.05% | 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.