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) | 6.368 | 7.990 | 25.988 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.164 | 8.221 | 25.935 | 90.00 | 90.00 | 90.00 | -870.154 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 6.319 | 7.791 | 25.927 | 90.00 | 90.00 | 90.00 | -119837.904 kJ/mol | 0.58% | Download CIF |
| UMA Best | P212121 (19) | 6.371 | 8.012 | 26.113 | 90.00 | 90.00 | 90.00 | -865.503 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.191 | 8.040 | 26.916 | 90.00 | 90.00 | 90.00 | -870.197 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.410 | 7.564 | 26.195 | 90.00 | 90.00 | 90.00 | -119837.947 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.594 | 7.686 | 26.725 | 90.00 | 90.00 | 90.00 | -865.354 eV | 1.70% | 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.