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 | P-1 (2) | 5.872 | 10.826 | 14.459 | 74.69 | 88.67 | 85.20 | - | - | Download CIF |
| MACE | P-1 (2) | 5.724 | 10.941 | 14.544 | 74.59 | 87.09 | 81.91 | -613.995 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 5.796 | 10.557 | 14.225 | 75.21 | 89.46 | 85.64 | -72713.618 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 5.895 | 10.871 | 14.525 | 74.67 | 88.65 | 85.16 | -611.297 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.720 | 10.871 | 14.587 | 73.88 | 87.49 | 81.80 | -613.949 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.816 | 10.661 | 14.051 | 105.02 | 90.29 | 94.86 | -72713.603 kJ/mol | 4.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.912 | 11.057 | 14.469 | 73.89 | 89.73 | 84.01 | -611.239 eV | 0.76% | 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.