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) | 6.236 | 17.638 | 20.690 | 90.00 | 92.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.078 | 16.962 | 20.164 | 90.00 | 91.75 | 90.00 | -1472.603 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 5.993 | 17.282 | 20.473 | 90.00 | 92.88 | 90.00 | -156053.449 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 6.175 | 17.564 | 20.729 | 90.00 | 92.35 | 90.00 | -1462.990 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.088 | 16.705 | 20.387 | 90.00 | 91.71 | 90.00 | -1472.632 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.948 | 17.012 | 20.887 | 90.00 | 92.25 | 90.00 | -156053.423 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.092 | 16.964 | 21.522 | 90.00 | 90.72 | 90.00 | -1462.670 eV | 1.88% | 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.