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) | 15.071 | 6.133 | 14.918 | 90.00 | 93.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.831 | 5.955 | 14.419 | 90.00 | 95.48 | 90.00 | -903.221 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 14.271 | 5.867 | 14.720 | 90.00 | 94.02 | 90.00 | -89898.305 kJ/mol | 1.92% | Download CIF |
| UMA Best | P21/c (14) | 14.935 | 6.034 | 14.649 | 90.00 | 92.27 | 90.00 | -901.262 eV | 0.79% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.922 | 5.959 | 15.319 | 90.00 | 95.88 | 90.00 | -902.828 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.848 | 5.881 | 15.450 | 90.00 | 92.55 | 90.00 | -89898.221 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.185 | 5.983 | 15.585 | 90.00 | 93.15 | 90.00 | -901.206 eV | 2.14% | 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.