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) | 14.974 | 5.693 | 12.029 | 90.00 | 112.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.017 | 5.716 | 12.064 | 90.00 | 112.13 | 90.00 | -648.086 eV | 0.19% | Download CIF |
| MACE-OFF | P21/c (14) | 14.800 | 5.620 | 11.842 | 90.00 | 112.54 | 90.00 | -62389.470 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 14.979 | 5.696 | 12.037 | 90.00 | 112.47 | 90.00 | -644.725 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.156 | 5.614 | 12.296 | 90.00 | 112.13 | 90.00 | -648.029 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.786 | 5.485 | 12.236 | 90.00 | 113.13 | 90.00 | -62389.411 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.961 | 5.597 | 12.806 | 90.00 | 114.49 | 90.00 | -644.613 eV | 1.56% | 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.