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) | 6.148 | 36.651 | 7.938 | 90.00 | 93.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.124 | 36.464 | 7.925 | 90.00 | 93.42 | 90.00 | -1148.604 eV | 0.19% | Download CIF |
| MACE-OFF | P21/c (14) | 6.043 | 36.260 | 7.777 | 90.00 | 94.49 | 90.00 | -126590.362 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 6.146 | 36.634 | 7.933 | 90.00 | 93.55 | 90.00 | -1146.144 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.618 | 36.188 | 8.368 | 90.00 | 92.49 | 90.00 | -1148.901 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.496 | 36.191 | 7.984 | 90.00 | 93.45 | 90.00 | -126590.747 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.750 | 35.808 | 8.128 | 90.00 | 92.58 | 90.00 | -1146.124 eV | 1.95% | 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.