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) | 12.218 | 6.081 | 17.925 | 90.00 | 114.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.790 | 5.963 | 17.859 | 90.00 | 117.77 | 90.00 | -813.251 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 11.761 | 5.841 | 17.582 | 90.00 | 114.57 | 90.00 | -85071.782 kJ/mol | 1.61% | Download CIF |
| UMA | P21/c (14) | 11.983 | 6.047 | 17.881 | 90.00 | 114.95 | 90.00 | -810.010 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.124 | 5.954 | 17.802 | 90.00 | 117.07 | 90.00 | -812.988 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.092 | 5.875 | 17.564 | 90.00 | 115.13 | 90.00 | -85071.674 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.022 | 6.064 | 17.951 | 90.00 | 116.05 | 90.00 | -809.938 eV | 0.47% | 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.