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) | 7.381 | 10.150 | 11.575 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.200 | 9.896 | 11.219 | 90.00 | 90.00 | 90.00 | -569.149 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 7.337 | 9.764 | 11.148 | 90.00 | 90.00 | 90.00 | -62148.472 kJ/mol | 1.35% | Download CIF |
| UMA Best | P212121 (19) | 7.372 | 10.134 | 11.548 | 90.00 | 90.00 | 90.00 | -568.943 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.114 | 9.947 | 11.233 | 90.00 | 90.00 | 90.00 | -569.136 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.099 | 9.952 | 11.201 | 90.00 | 90.00 | 90.00 | -62148.362 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.279 | 10.162 | 11.390 | 90.00 | 90.00 | 90.00 | -568.931 eV | 0.52% | 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.