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) | 7.038 | 13.986 | 14.988 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.851 | 13.556 | 14.933 | 90.00 | 90.00 | 90.00 | -1034.480 eV | 1.02% | Download CIF |
| MACE-OFF | P212121 (19) | 6.818 | 13.457 | 14.495 | 90.00 | 90.00 | 90.00 | -86377.278 kJ/mol | 1.70% | Download CIF |
| UMA Best | P212121 (19) | 6.932 | 13.916 | 14.900 | 90.00 | 90.00 | 90.00 | -1031.977 eV | 0.43% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.065 | 13.709 | 14.567 | 90.00 | 90.00 | 90.00 | -1033.945 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.094 | 13.760 | 14.229 | 90.00 | 90.00 | 90.00 | -86376.941 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.126 | 13.735 | 14.666 | 90.00 | 90.00 | 90.00 | -1031.551 eV | 0.87% | 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.