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) | 7.055 | 8.750 | 12.855 | 90.00 | 94.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.062 | 8.035 | 13.327 | 90.00 | 98.64 | 90.00 | -525.716 eV | 2.37% | Download CIF |
| MACE-OFF | P21/c (14) | 6.781 | 8.224 | 12.846 | 90.00 | 92.59 | 90.00 | -67958.272 kJ/mol | 1.84% | Download CIF |
| UMA Best | P21/c (14) | 7.066 | 8.677 | 12.787 | 90.00 | 94.60 | 90.00 | -524.242 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.821 | 8.361 | 13.122 | 90.00 | 90.51 | 90.00 | -526.273 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.647 | 8.174 | 13.087 | 90.00 | 93.98 | 90.00 | -67958.283 kJ/mol | 2.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.993 | 8.593 | 12.890 | 90.00 | 94.58 | 90.00 | -524.190 eV | 0.50% | 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.