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) | 7.846 | 16.251 | 10.203 | 90.00 | 108.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.888 | 15.971 | 10.004 | 90.00 | 108.80 | 90.00 | -836.138 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 7.838 | 15.955 | 10.183 | 90.00 | 109.88 | 90.00 | -101708.187 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 7.860 | 16.261 | 10.227 | 90.00 | 108.77 | 90.00 | -834.255 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.009 | 15.953 | 10.021 | 90.00 | 110.22 | 90.00 | -836.135 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.954 | 15.868 | 10.257 | 90.00 | 110.34 | 90.00 | -101708.086 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.007 | 16.068 | 10.305 | 90.00 | 110.07 | 90.00 | -834.144 eV | 0.81% | 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.