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) | 5.896 | 6.764 | 18.518 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.065 | 6.609 | 18.242 | 90.00 | 90.00 | 90.00 | -448.719 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 4.990 | 6.784 | 19.196 | 90.00 | 90.00 | 90.00 | -89729.134 kJ/mol | 3.22% | Download CIF |
| UMA Best | P212121 (19) | 5.924 | 6.798 | 18.582 | 90.00 | 90.00 | 90.00 | -448.130 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.134 | 6.861 | 18.648 | 90.00 | 90.00 | 90.00 | -448.506 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.686 | 7.057 | 14.904 | 90.00 | 90.00 | 90.00 | -89726.579 kJ/mol | 6.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.826 | 6.862 | 16.063 | 90.00 | 90.00 | 90.00 | -446.029 eV | 5.08% | 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.