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) | 12.773 | 16.280 | 14.125 | 90.00 | 111.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.420 | 15.843 | 14.710 | 90.00 | 110.40 | 90.00 | -1791.176 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 12.722 | 16.026 | 14.004 | 90.00 | 112.10 | 90.00 | -207392.172 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 12.777 | 16.284 | 14.127 | 90.00 | 111.56 | 90.00 | -1784.270 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.413 | 15.869 | 14.853 | 90.00 | 111.01 | 90.00 | -1790.918 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.638 | 15.903 | 14.273 | 90.00 | 113.47 | 90.00 | -207392.104 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.765 | 16.036 | 14.544 | 90.00 | 110.51 | 90.00 | -1783.845 eV | 0.85% | 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.