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) | 5.222 | 17.211 | 30.394 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.113 | 16.360 | 30.427 | 90.00 | 90.00 | 90.00 | -1751.947 eV | 1.19% | Download CIF |
| MACE-OFF | P212121 (19) | 5.062 | 16.652 | 29.388 | 90.00 | 90.00 | 90.00 | -175525.181 kJ/mol | 1.60% | Download CIF |
| UMA Best | P212121 (19) | 5.124 | 17.168 | 30.191 | 90.00 | 90.00 | 90.00 | -1746.358 eV | 0.46% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.164 | 17.331 | 28.747 | 90.00 | 90.00 | 90.00 | -1751.203 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.098 | 17.337 | 28.571 | 90.00 | 90.00 | 90.00 | -175524.952 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.195 | 17.463 | 28.906 | 90.00 | 90.00 | 90.00 | -1746.334 eV | 1.15% | 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.