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) | 6.297 | 19.626 | 10.004 | 90.00 | 112.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.171 | 18.828 | 9.832 | 90.00 | 111.97 | 90.00 | -751.607 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 6.203 | 18.857 | 9.893 | 90.00 | 111.49 | 90.00 | -95158.062 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 6.299 | 19.629 | 10.013 | 90.00 | 112.52 | 90.00 | -747.909 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.242 | 18.258 | 9.893 | 90.00 | 111.84 | 90.00 | -751.591 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.262 | 18.150 | 10.008 | 90.00 | 112.06 | 90.00 | -95158.071 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.366 | 18.617 | 10.149 | 90.00 | 112.86 | 90.00 | -747.868 eV | 1.31% | 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.