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) | 4.856 | 15.617 | 23.622 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.778 | 15.427 | 23.259 | 90.00 | 90.00 | 90.00 | -1161.821 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 4.654 | 15.128 | 23.622 | 90.00 | 90.00 | 90.00 | -135227.070 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 4.837 | 15.557 | 23.629 | 90.00 | 90.00 | 90.00 | -1156.326 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.686 | 15.441 | 23.313 | 90.00 | 90.00 | 90.00 | -1161.757 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.431 | 15.359 | 24.044 | 90.00 | 90.00 | 90.00 | -135227.042 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.665 | 15.465 | 24.169 | 90.00 | 90.00 | 90.00 | -1156.173 eV | 1.21% | 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.