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) | 5.560 | 11.374 | 27.198 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.653 | 11.074 | 28.016 | 90.00 | 90.00 | 90.00 | -1213.974 eV | 1.22% | Download CIF |
| MACE-OFF | P212121 (19) | 5.540 | 11.262 | 27.048 | 90.00 | 90.00 | 90.00 | -122667.131 kJ/mol | 0.31% | Download CIF |
| UMA Best | P212121 (19) | 5.573 | 11.395 | 27.214 | 90.00 | 90.00 | 90.00 | -1209.001 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.533 | 11.407 | 27.542 | 90.00 | 90.00 | 90.00 | -1213.012 eV | 0.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.421 | 11.052 | 27.748 | 90.00 | 90.00 | 90.00 | -122666.723 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.471 | 11.394 | 27.721 | 90.00 | 90.00 | 90.00 | -1208.465 eV | 0.62% | 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.