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) | 5.901 | 9.618 | 10.553 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.486 | 9.364 | 9.680 | 90.00 | 90.00 | 90.00 | -356.591 eV | 3.47% | Download CIF |
| MACE-OFF | P212121 (19) | 5.829 | 9.595 | 9.942 | 90.00 | 90.00 | 90.00 | -69188.027 kJ/mol | 1.21% | Download CIF |
| UMA Best | P212121 (19) | 5.948 | 9.664 | 10.618 | 90.00 | 90.00 | 90.00 | -354.739 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.599 | 8.679 | 10.298 | 90.00 | 90.00 | 90.00 | -357.022 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.883 | 9.712 | 9.758 | 90.00 | 90.00 | 90.00 | -69188.025 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.912 | 10.122 | 10.239 | 90.00 | 90.00 | 90.00 | -354.599 eV | 1.40% | 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.