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) | 6.419 | 9.777 | 22.056 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.672 | 9.707 | 21.437 | 90.00 | 90.00 | 90.00 | -913.824 eV | 1.24% | Download CIF |
| MACE-OFF | P212121 (19) | 6.199 | 9.620 | 21.789 | 90.00 | 90.00 | 90.00 | -165026.598 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 6.482 | 9.888 | 22.239 | 90.00 | 90.00 | 90.00 | -906.791 eV | 0.49% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.703 | 9.601 | 21.531 | 90.00 | 90.00 | 90.00 | -913.801 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.178 | 9.463 | 22.230 | 90.00 | 90.00 | 90.00 | -165026.467 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.516 | 9.645 | 22.989 | 90.00 | 90.00 | 90.00 | -906.425 eV | 1.18% | 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.