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) | 10.895 | 19.856 | 25.822 | 90.00 | 91.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.738 | 19.579 | 25.584 | 90.00 | 92.00 | 90.00 | -3655.893 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 10.716 | 19.735 | 25.461 | 90.00 | 92.06 | 90.00 | -411640.163 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 10.895 | 19.858 | 25.825 | 90.00 | 91.10 | 90.00 | -3634.376 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.887 | 19.298 | 25.668 | 90.00 | 93.04 | 90.00 | -3655.815 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.902 | 19.275 | 25.455 | 90.00 | 92.14 | 90.00 | -411639.780 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.148 | 19.492 | 25.953 | 90.00 | 91.73 | 90.00 | -3633.750 eV | 0.84% | 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.