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) | 7.393 | 6.801 | 13.814 | 90.00 | 90.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.351 | 6.752 | 13.924 | 90.00 | 90.70 | 90.00 | -486.175 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 7.277 | 6.723 | 13.626 | 90.00 | 90.85 | 90.00 | -65952.276 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 7.380 | 6.787 | 13.813 | 90.00 | 90.87 | 90.00 | -484.868 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.196 | 6.754 | 14.174 | 90.00 | 92.27 | 90.00 | -486.181 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.127 | 6.766 | 13.705 | 90.00 | 91.41 | 90.00 | -65952.277 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.126 | 6.823 | 14.214 | 90.00 | 95.39 | 90.00 | -484.830 eV | 1.56% | 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.