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 | Pna21 (33) | 9.830 | 13.111 | 33.695 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.760 | 13.159 | 31.654 | 90.00 | 90.00 | 90.00 | -2813.347 eV | 1.19% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.642 | 13.053 | 33.085 | 90.00 | 90.00 | 90.00 | -315462.338 kJ/mol | 0.69% | Download CIF |
| UMA | Pna21 (33) | 9.828 | 13.223 | 33.290 | 90.00 | 90.00 | 90.00 | -2802.236 eV | 0.35% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.177 | 13.586 | 30.476 | 90.00 | 90.00 | 90.00 | -2811.984 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.828 | 13.571 | 30.593 | 90.00 | 90.00 | 90.00 | -315462.293 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA Best | Pna21 (33) | 9.877 | 13.119 | 33.376 | 90.00 | 90.00 | 90.00 | -2802.009 eV | 0.25% | 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.