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 | P42/n (86) | 15.219 | 15.219 | 6.266 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P42/n (86) | 15.219 | 15.219 | 6.266 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P42/n (86) | 15.018 | 15.018 | 6.028 | 90.00 | 90.00 | 90.00 | -91748.156 kJ/mol | 1.07% | Download CIF |
| UMA | P42/n (86) | 15.066 | 15.066 | 6.213 | 90.00 | 90.00 | 90.00 | -1003.591 eV | 0.48% | Download CIF |
| GAFF+MACE | P42/n (86) | 15.219 | 15.219 | 6.266 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P42/n (86) | 15.239 | 15.239 | 5.997 | 90.00 | 90.00 | 90.00 | -91748.090 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P42/n (86) | 15.192 | 15.192 | 6.134 | 90.00 | 90.00 | 90.00 | -1003.553 eV | 0.41% | 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.