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) | 11.414 | 6.124 | 15.581 | 90.00 | 104.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.149 | 5.613 | 14.682 | 90.00 | 99.77 | 90.00 | -696.975 eV | 3.87% | Download CIF |
| MACE-OFF | P21/c (14) | 11.112 | 5.942 | 15.290 | 90.00 | 104.88 | 90.00 | -78771.507 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 11.363 | 6.075 | 15.506 | 90.00 | 104.60 | 90.00 | -694.549 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.178 | 5.544 | 14.725 | 90.00 | 99.03 | 90.00 | -696.970 eV | 4.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.354 | 5.702 | 15.275 | 90.00 | 101.21 | 90.00 | -78771.497 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.062 | 5.664 | 15.166 | 90.00 | 97.96 | 90.00 | -694.502 eV | 3.25% | 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.