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) | 6.213 | 10.040 | 17.470 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.144 | 9.857 | 17.362 | 90.00 | 90.00 | 90.00 | -686.843 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 6.083 | 9.573 | 17.232 | 90.00 | 90.00 | 90.00 | -107146.289 kJ/mol | 1.35% | Download CIF |
| UMA Best | P212121 (19) | 6.215 | 10.041 | 17.488 | 90.00 | 90.00 | 90.00 | -683.532 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.316 | 11.189 | 17.787 | 90.00 | 90.00 | 90.00 | -686.715 eV | 4.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.043 | 11.389 | 17.731 | 90.00 | 90.00 | 90.00 | -107145.652 kJ/mol | 5.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.129 | 11.828 | 17.864 | 90.00 | 90.00 | 90.00 | -683.083 eV | 6.25% | 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.