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) | 4.917 | 25.231 | 11.389 | 90.00 | 112.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.920 | 24.623 | 11.014 | 90.00 | 113.16 | 90.00 | -904.142 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 4.810 | 25.051 | 11.203 | 90.00 | 114.13 | 90.00 | -97541.794 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 4.845 | 25.131 | 11.240 | 90.00 | 113.33 | 90.00 | -901.860 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.001 | 24.191 | 11.079 | 90.00 | 113.61 | 90.00 | -904.085 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.827 | 24.531 | 10.969 | 90.00 | 111.96 | 90.00 | -97541.934 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.976 | 24.463 | 11.310 | 90.00 | 113.77 | 90.00 | -901.813 eV | 0.91% | 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.