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) | 13.442 | 14.339 | 22.312 | 90.00 | 102.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.365 | 14.231 | 22.179 | 90.00 | 102.86 | 90.00 | -2703.799 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 13.414 | 13.998 | 22.049 | 90.00 | 102.41 | 90.00 | -302201.808 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 13.444 | 14.340 | 22.316 | 90.00 | 102.35 | 90.00 | -2690.714 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.451 | 14.091 | 22.069 | 90.00 | 103.58 | 90.00 | -2703.810 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.318 | 13.875 | 21.942 | 90.00 | 103.02 | 90.00 | -302201.930 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.287 | 14.320 | 22.311 | 90.00 | 102.33 | 90.00 | -2690.517 eV | 0.22% | 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.