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) | 14.380 | 24.644 | 20.796 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 14.282 | 24.415 | 20.567 | 90.00 | 90.00 | 90.00 | -5068.379 eV | 0.45% | Download CIF |
| MACE-OFF | Pbca (61) | 14.210 | 24.237 | 20.580 | 90.00 | 90.00 | 90.00 | -445747.624 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pbca (61) | 14.351 | 24.428 | 20.716 | 90.00 | 90.00 | 90.00 | -5045.822 eV | 0.24% | Download CIF |
| GAFF+MACE | Pbca (61) | 14.297 | 24.420 | 20.383 | 90.00 | 90.00 | 90.00 | -5067.984 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 14.260 | 24.103 | 20.329 | 90.00 | 90.00 | 90.00 | -445747.380 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pbca (61) | 14.348 | 24.511 | 20.560 | 90.00 | 90.00 | 90.00 | -5044.702 eV | 0.32% | 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.