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 | Pbca (61) | 8.349 | 10.252 | 23.041 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.868 | 10.445 | 24.208 | 90.00 | 90.00 | 90.00 | -1340.522 eV | 2.12% | Download CIF |
| MACE-OFF | Pbca (61) | 7.914 | 10.169 | 22.560 | 90.00 | 90.00 | 90.00 | -132284.781 kJ/mol | 1.35% | Download CIF |
| UMA Best | Pbca (61) | 8.192 | 10.185 | 23.065 | 90.00 | 90.00 | 90.00 | -1335.157 eV | 0.44% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.051 | 10.037 | 23.658 | 90.00 | 90.00 | 90.00 | -1341.104 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.003 | 10.090 | 22.777 | 90.00 | 90.00 | 90.00 | -132284.540 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.232 | 10.069 | 22.994 | 90.00 | 90.00 | 90.00 | -1334.716 eV | 0.56% | 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.