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) | 6.855 | 7.096 | 25.978 | 90.00 | 94.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.766 | 6.974 | 25.517 | 90.00 | 94.65 | 90.00 | -862.116 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 6.739 | 6.739 | 25.829 | 90.00 | 94.40 | 90.00 | -99547.618 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 6.831 | 6.999 | 25.947 | 90.00 | 94.67 | 90.00 | -858.985 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.781 | 6.885 | 25.640 | 90.00 | 94.59 | 90.00 | -862.010 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.770 | 6.674 | 26.021 | 90.00 | 94.78 | 90.00 | -99547.501 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.861 | 6.843 | 26.293 | 90.00 | 95.54 | 90.00 | -858.898 eV | 0.86% | 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.