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) | 7.511 | 8.124 | 46.103 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.161 | 7.969 | 46.686 | 90.00 | 90.00 | 90.00 | -1861.731 eV | 1.30% | Download CIF |
| MACE-OFF | P212121 (19) | 7.446 | 7.939 | 45.518 | 90.00 | 90.00 | 90.00 | -222067.577 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 7.513 | 8.126 | 46.117 | 90.00 | 90.00 | 90.00 | -1852.941 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.159 | 7.966 | 46.738 | 90.00 | 90.00 | 90.00 | -1861.725 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.417 | 7.919 | 45.643 | 90.00 | 90.00 | 90.00 | -222067.592 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.492 | 8.137 | 46.319 | 90.00 | 90.00 | 90.00 | -1852.856 eV | 0.15% | 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.