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) | 5.964 | 8.449 | 23.140 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.971 | 8.442 | 23.037 | 90.00 | 90.00 | 90.00 | -788.977 eV | 0.11% | Download CIF |
| MACE-OFF | P212121 (19) | 5.871 | 8.214 | 22.936 | 90.00 | 90.00 | 90.00 | -79161.586 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 5.965 | 8.448 | 23.085 | 90.00 | 90.00 | 90.00 | -784.810 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.777 | 8.428 | 23.614 | 90.00 | 90.00 | 90.00 | -788.881 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.801 | 7.883 | 24.091 | 90.00 | 90.00 | 90.00 | -79161.525 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.840 | 8.458 | 23.825 | 90.00 | 90.00 | 90.00 | -784.607 eV | 0.86% | 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.