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 | C2/c (15) | 21.722 | 7.084 | 16.500 | 90.00 | 120.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.618 | 7.407 | 16.132 | 90.00 | 121.15 | 90.00 | -1525.562 eV | 1.28% | Download CIF |
| MACE-OFF | C2/c (15) | 21.867 | 6.903 | 16.541 | 90.00 | 121.66 | 90.00 | -219072.943 kJ/mol | 0.70% | Download CIF |
| UMA Best | C2/c (15) | 21.942 | 6.979 | 16.575 | 90.00 | 120.95 | 90.00 | -1520.330 eV | 0.55% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.663 | 7.364 | 15.821 | 90.00 | 116.84 | 90.00 | -1524.816 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.527 | 6.972 | 15.890 | 90.00 | 116.96 | 90.00 | -219072.078 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.593 | 7.136 | 15.912 | 90.00 | 116.53 | 90.00 | -1519.840 eV | 1.17% | 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.