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 | P21/c (14) | 17.045 | 6.180 | 15.720 | 90.00 | 92.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.934 | 5.955 | 14.984 | 90.00 | 93.18 | 90.00 | -1058.802 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 16.819 | 5.972 | 15.234 | 90.00 | 91.91 | 90.00 | -120458.926 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 16.904 | 6.072 | 15.559 | 90.00 | 92.07 | 90.00 | -1056.010 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.071 | 5.912 | 14.882 | 90.00 | 91.63 | 90.00 | -1058.809 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.902 | 5.954 | 15.037 | 90.00 | 90.35 | 90.00 | -120458.950 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.886 | 6.046 | 15.396 | 90.00 | 91.58 | 90.00 | -1055.829 eV | 0.97% | 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.