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) | 9.037 | 5.201 | 14.843 | 90.00 | 119.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.990 | 5.308 | 15.186 | 90.00 | 119.70 | 90.00 | -392.239 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 9.075 | 5.206 | 14.736 | 90.00 | 119.42 | 90.00 | -55762.835 kJ/mol | 0.21% | Download CIF |
| UMA Best | P21/c (14) | 9.022 | 5.212 | 14.879 | 90.00 | 119.49 | 90.00 | -393.096 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.910 | 5.255 | 15.411 | 90.00 | 118.38 | 90.00 | -392.218 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.072 | 5.286 | 14.330 | 90.00 | 119.08 | 90.00 | -55762.841 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.005 | 5.206 | 15.095 | 90.00 | 120.86 | 90.00 | -393.092 eV | 0.48% | 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.