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) | 4.526 | 14.296 | 18.828 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.190 | 13.764 | 18.361 | 90.00 | 90.00 | 90.00 | -805.962 eV | 2.27% | Download CIF |
| MACE-OFF | P212121 (19) | 4.411 | 14.138 | 18.483 | 90.00 | 90.00 | 90.00 | -97318.572 kJ/mol | 0.91% | Download CIF |
| UMA Best | P212121 (19) | 4.528 | 14.375 | 19.123 | 90.00 | 90.00 | 90.00 | -802.455 eV | 0.36% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.171 | 14.151 | 18.543 | 90.00 | 90.00 | 90.00 | -805.517 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.359 | 14.467 | 18.592 | 90.00 | 90.00 | 90.00 | -97318.355 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.488 | 14.376 | 19.364 | 90.00 | 90.00 | 90.00 | -802.200 eV | 0.71% | 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.