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) | 8.962 | 9.225 | 14.039 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.818 | 9.142 | 14.148 | 90.00 | 90.00 | 90.00 | -784.809 eV | 0.55% | Download CIF |
| MACE-OFF | P212121 (19) | 8.798 | 9.062 | 13.923 | 90.00 | 90.00 | 90.00 | -89376.985 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 8.963 | 9.228 | 14.059 | 90.00 | 90.00 | 90.00 | -782.697 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.639 | 9.140 | 14.270 | 90.00 | 90.00 | 90.00 | -784.715 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.661 | 8.905 | 14.298 | 90.00 | 90.00 | 90.00 | -89376.962 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.791 | 9.152 | 14.378 | 90.00 | 90.00 | 90.00 | -782.666 eV | 0.85% | 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.