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) | 12.174 | 4.269 | 14.972 | 90.00 | 91.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.098 | 4.163 | 15.270 | 90.00 | 90.95 | 90.00 | -495.763 eV | 2.04% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.992 | 4.168 | 14.838 | 90.00 | 91.98 | 90.00 | -88999.921 kJ/mol | 0.86% | Download CIF |
| UMA | P21/c (14) | 12.481 | 4.364 | 15.147 | 90.00 | 91.17 | 90.00 | -495.741 eV | 1.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.406 | 4.424 | 15.143 | 90.00 | 91.89 | 90.00 | -495.681 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.774 | 3.943 | 14.745 | 90.00 | 95.27 | 90.00 | -88999.997 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.866 | 3.982 | 14.901 | 90.00 | 92.16 | 90.00 | -495.622 eV | 3.60% | 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.