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 | P43 (78) | 8.762 | 8.762 | 18.376 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43 (78) | 8.691 | 8.691 | 18.156 | 90.00 | 90.00 | 90.00 | -944.398 eV | 0.47% | Download CIF |
| MACE-OFF | P43 (78) | 8.677 | 8.677 | 18.270 | 90.00 | 90.00 | 90.00 | -109727.793 kJ/mol | 0.42% | Download CIF |
| UMA Best | P43 (78) | 8.767 | 8.767 | 18.384 | 90.00 | 90.00 | 90.00 | -942.961 eV | 0.03% | Download CIF |
| GAFF+MACE | P43 (78) | 8.721 | 8.721 | 17.981 | 90.00 | 90.00 | 90.00 | -944.383 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P43 (78) | 8.693 | 8.693 | 18.137 | 90.00 | 90.00 | 90.00 | -109727.814 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P43 (78) | 8.818 | 8.818 | 18.166 | 90.00 | 90.00 | 90.00 | -942.878 eV | 0.40% | 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.