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) | 8.300 | 9.630 | 22.313 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.839 | 9.586 | 22.127 | 90.00 | 90.00 | 90.00 | -1170.268 eV | 1.14% | Download CIF |
| MACE-OFF | P212121 (19) | 7.966 | 9.368 | 21.769 | 90.00 | 90.00 | 90.00 | -143441.653 kJ/mol | 1.53% | Download CIF |
| UMA Best | P212121 (19) | 8.241 | 9.598 | 22.236 | 90.00 | 90.00 | 90.00 | -1166.428 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.856 | 9.529 | 22.055 | 90.00 | 90.00 | 90.00 | -1170.268 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.988 | 9.344 | 21.737 | 90.00 | 90.00 | 90.00 | -143441.648 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.246 | 9.512 | 22.126 | 90.00 | 90.00 | 90.00 | -1166.423 eV | 0.45% | 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.