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) | 12.331 | 5.800 | 13.708 | 90.00 | 94.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.196 | 5.827 | 13.071 | 90.00 | 90.07 | 90.00 | -657.281 eV | 4.14% | Download CIF |
| MACE-OFF | P21/c (14) | 12.086 | 5.763 | 13.418 | 90.00 | 94.70 | 90.00 | -86031.128 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 12.304 | 5.782 | 13.695 | 90.00 | 94.36 | 90.00 | -655.096 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.304 | 5.850 | 13.011 | 90.00 | 90.18 | 90.00 | -657.221 eV | 4.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.908 | 5.869 | 13.423 | 90.00 | 92.13 | 90.00 | -86030.928 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.088 | 5.787 | 13.711 | 90.00 | 92.16 | 90.00 | -654.973 eV | 0.58% | 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.