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) | 8.234 | 7.678 | 16.114 | 90.00 | 110.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.253 | 7.642 | 15.753 | 90.00 | 112.18 | 90.00 | -643.391 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.101 | 7.447 | 15.932 | 90.00 | 109.79 | 90.00 | -76368.707 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 8.240 | 7.676 | 16.128 | 90.00 | 110.27 | 90.00 | -641.165 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.354 | 7.643 | 15.656 | 90.00 | 112.81 | 90.00 | -643.404 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.085 | 7.468 | 15.782 | 90.00 | 108.97 | 90.00 | -76368.687 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.203 | 7.776 | 15.757 | 90.00 | 109.35 | 90.00 | -641.125 eV | 0.73% | 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.