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) | 10.190 | 12.959 | 12.383 | 90.00 | 112.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.079 | 12.434 | 12.072 | 90.00 | 112.61 | 90.00 | -1016.177 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 9.800 | 12.722 | 12.199 | 90.00 | 113.15 | 90.00 | -102353.166 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 10.057 | 12.896 | 12.344 | 90.00 | 113.24 | 90.00 | -1010.994 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.088 | 11.881 | 12.628 | 90.00 | 112.22 | 90.00 | -1015.970 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.040 | 11.926 | 12.485 | 90.00 | 111.12 | 90.00 | -102353.190 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.242 | 12.140 | 12.682 | 90.00 | 112.00 | 90.00 | -1010.815 eV | 1.62% | 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.