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 | Cc (9) | 4.600 | 31.947 | 9.511 | 90.00 | 92.81 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 4.494 | 31.961 | 9.565 | 90.00 | 96.16 | 90.00 | -895.011 eV | 0.80% | Download CIF |
| MACE-OFF | Cc (9) | 4.451 | 31.575 | 9.158 | 90.00 | 91.28 | 90.00 | -103695.757 kJ/mol | 1.49% | Download CIF |
| UMA Best | Cc (9) | 4.601 | 31.967 | 9.516 | 90.00 | 92.76 | 90.00 | -892.139 eV | 0.03% | Download CIF |
| GAFF+MACE | Cc (9) | 4.052 | 31.341 | 10.927 | 90.00 | 100.53 | 90.00 | -895.227 eV | 5.50% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 4.453 | 31.785 | 9.129 | 90.00 | 90.71 | 90.00 | -103695.728 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | Cc (9) | 4.543 | 31.934 | 9.553 | 90.00 | 92.20 | 90.00 | -892.148 eV | 0.35% | 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.