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) | 6.392 | 8.031 | 15.496 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.990 | 8.276 | 14.133 | 90.00 | 90.00 | 90.00 | -550.150 eV | 3.02% | Download CIF |
| MACE-OFF | P212121 (19) | 6.288 | 7.907 | 15.311 | 90.00 | 90.00 | 90.00 | -68503.082 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 6.395 | 8.033 | 15.505 | 90.00 | 90.00 | 90.00 | -548.088 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.017 | 8.037 | 14.281 | 90.00 | 90.00 | 90.00 | -550.226 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.196 | 7.773 | 15.571 | 90.00 | 90.00 | 90.00 | -68503.031 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.468 | 7.788 | 15.881 | 90.00 | 90.00 | 90.00 | -548.036 eV | 1.12% | 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.