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 | C2/c (15) | 23.437 | 11.860 | 17.898 | 90.00 | 97.42 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.401 | 11.839 | 17.898 | 90.00 | 97.40 | 90.00 | -3258.142 eV | 0.06% | Download CIF |
| MACE-OFF | C2/c (15) | 22.970 | 11.869 | 17.684 | 90.00 | 96.27 | 90.00 | -358021.110 kJ/mol | 0.65% | Download CIF |
| UMA Best | C2/c (15) | 23.440 | 11.862 | 17.902 | 90.00 | 97.41 | 90.00 | -3244.780 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.952 | 12.997 | 17.274 | 93.84 | 90.00 | 117.37 | -1629.069 eV | 13.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.029 | 13.013 | 17.025 | 93.71 | 90.00 | 117.53 | -179010.682 kJ/mol | 14.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.130 | 13.190 | 17.315 | 94.40 | 90.00 | 117.38 | -1622.223 eV | 14.08% | 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.