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) | 7.605 | 8.428 | 16.352 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.116 | 8.200 | 15.557 | 90.00 | 90.00 | 90.00 | -638.027 eV | 2.38% | Download CIF |
| MACE-OFF | P212121 (19) | 7.658 | 8.147 | 15.623 | 90.00 | 90.00 | 90.00 | -133671.819 kJ/mol | 1.42% | Download CIF |
| UMA Best | P212121 (19) | 7.800 | 8.654 | 16.501 | 90.00 | 90.00 | 90.00 | -640.881 eV | 1.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.055 | 8.229 | 15.648 | 90.00 | 90.00 | 90.00 | -637.971 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.669 | 8.212 | 15.401 | 90.00 | 90.00 | 90.00 | -133671.798 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.909 | 8.750 | 15.869 | 90.00 | 90.00 | 90.00 | -640.796 eV | 1.80% | 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.