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 | P212121 (19) | 5.121 | 13.482 | 26.800 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.050 | 13.416 | 26.523 | 90.00 | 90.00 | 90.00 | -1251.163 eV | 0.48% | Download CIF |
| MACE-OFF | P212121 (19) | 5.058 | 13.279 | 26.642 | 90.00 | 90.00 | 90.00 | -142669.301 kJ/mol | 0.55% | Download CIF |
| UMA Best | P212121 (19) | 5.123 | 13.492 | 26.820 | 90.00 | 90.00 | 90.00 | -1246.208 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.026 | 13.402 | 26.983 | 90.00 | 90.00 | 90.00 | -1250.908 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.012 | 13.283 | 27.146 | 90.00 | 90.00 | 90.00 | -142669.129 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.054 | 13.569 | 27.240 | 90.00 | 90.00 | 90.00 | -1246.066 eV | 0.60% | 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.