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) | 6.025 | 7.561 | 31.422 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.972 | 7.543 | 30.974 | 90.00 | 90.00 | 90.00 | -1002.121 eV | 0.42% | Download CIF |
| MACE-OFF | P212121 (19) | 5.869 | 7.389 | 31.109 | 90.00 | 90.00 | 90.00 | -112128.768 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 6.044 | 7.603 | 31.568 | 90.00 | 90.00 | 90.00 | -996.021 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.988 | 7.532 | 30.901 | 90.00 | 90.00 | 90.00 | -1002.120 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.091 | 7.201 | 31.062 | 90.00 | 90.00 | 90.00 | -112128.719 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.382 | 7.365 | 31.079 | 90.00 | 90.00 | 90.00 | -995.791 eV | 1.60% | 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.