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) | 9.246 | 11.911 | 17.923 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.937 | 11.333 | 17.647 | 90.00 | 90.00 | 90.00 | -1259.449 eV | 1.62% | Download CIF |
| MACE-OFF | P212121 (19) | 8.911 | 11.553 | 17.577 | 90.00 | 90.00 | 90.00 | -145382.102 kJ/mol | 1.43% | Download CIF |
| UMA Best | P212121 (19) | 9.122 | 11.760 | 17.953 | 90.00 | 90.00 | 90.00 | -1252.977 eV | 0.46% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.914 | 11.348 | 17.584 | 90.00 | 90.00 | 90.00 | -1259.463 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.846 | 11.655 | 17.277 | 90.00 | 90.00 | 90.00 | -145382.135 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.077 | 11.838 | 17.471 | 90.00 | 90.00 | 90.00 | -1253.035 eV | 0.83% | 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.