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) | 6.676 | 8.269 | 20.455 | 90.00 | 90.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.731 | 7.845 | 20.177 | 90.00 | 90.09 | 90.00 | -769.021 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 6.569 | 8.098 | 20.320 | 90.00 | 91.25 | 90.00 | -93408.980 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 6.673 | 8.258 | 20.450 | 90.00 | 90.67 | 90.00 | -764.926 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.750 | 7.842 | 20.198 | 90.00 | 90.58 | 90.00 | -769.013 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.668 | 8.012 | 20.151 | 90.00 | 91.16 | 90.00 | -93408.894 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.766 | 8.117 | 20.436 | 90.00 | 91.39 | 90.00 | -764.803 eV | 0.62% | 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.