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) | 4.841 | 5.021 | 22.582 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.861 | 4.917 | 20.776 | 90.00 | 90.00 | 90.00 | -390.148 eV | 1.75% | Download CIF |
| MACE-OFF | P212121 (19) | 4.850 | 4.892 | 21.936 | 90.00 | 90.00 | 90.00 | -63442.878 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 4.843 | 5.021 | 22.600 | 90.00 | 90.00 | 90.00 | -389.844 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.807 | 4.997 | 21.044 | 90.00 | 90.00 | 90.00 | -390.129 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.339 | 6.249 | 24.581 | 90.00 | 90.00 | 90.00 | -63443.175 kJ/mol | 10.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.550 | 5.209 | 24.559 | 90.00 | 90.00 | 90.00 | -389.773 eV | 3.09% | 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.