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) | 6.171 | 10.419 | 22.968 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.162 | 9.664 | 24.343 | 90.00 | 90.00 | 90.00 | -1073.347 eV | 2.23% | Download CIF |
| MACE-OFF | P212121 (19) | 6.112 | 10.259 | 22.527 | 90.00 | 90.00 | 90.00 | -106240.882 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 6.173 | 10.422 | 22.976 | 90.00 | 90.00 | 90.00 | -1065.992 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.396 | 10.069 | 22.945 | 90.00 | 90.00 | 90.00 | -1073.112 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.245 | 10.181 | 22.602 | 90.00 | 90.00 | 90.00 | -106240.734 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.355 | 10.313 | 22.805 | 90.00 | 90.00 | 90.00 | -1065.782 eV | 0.78% | 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.