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) | 5.313 | 8.057 | 36.533 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.324 | 8.084 | 35.615 | 90.00 | 90.00 | 90.00 | -1063.386 eV | 0.51% | Download CIF |
| MACE-OFF | P212121 (19) | 5.093 | 8.040 | 35.842 | 90.00 | 90.00 | 90.00 | -122746.889 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 5.315 | 8.060 | 36.550 | 90.00 | 90.00 | 90.00 | -1058.831 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.267 | 8.264 | 35.400 | 90.00 | 90.00 | 90.00 | -1063.394 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.971 | 8.172 | 36.199 | 90.00 | 90.00 | 90.00 | -122746.839 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.074 | 8.453 | 36.425 | 90.00 | 90.00 | 90.00 | -1058.771 eV | 1.62% | 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.