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) | 6.560 | 15.114 | 10.404 | 90.00 | 113.00 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.560 | 15.114 | 10.404 | 90.00 | 113.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.541 | 14.908 | 10.178 | 90.00 | 111.63 | 90.00 | -106340.393 kJ/mol | 0.76% | Download CIF |
| UMA | P21/c (14) | 6.424 | 15.295 | 10.448 | 90.00 | 112.26 | 90.00 | -564.152 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.560 | 15.114 | 10.404 | 90.00 | 113.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.572 | 14.826 | 10.034 | 90.00 | 110.39 | 90.00 | -106340.398 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.415 | 15.289 | 10.458 | 90.00 | 111.55 | 90.00 | -564.148 eV | 0.78% | 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.