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) | 16.681 | 3.838 | 23.071 | 90.00 | 120.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.428 | 3.826 | 23.066 | 90.00 | 121.65 | 90.00 | -877.143 eV | 0.43% | Download CIF |
| MACE-OFF | P21/c (14) | 16.679 | 3.475 | 23.236 | 90.00 | 124.38 | 90.00 | -105071.787 kJ/mol | 2.08% | Download CIF |
| UMA Best | P21/c (14) | 16.630 | 3.809 | 22.936 | 90.00 | 120.58 | 90.00 | -874.836 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.276 | 3.869 | 23.014 | 90.00 | 121.81 | 90.00 | -877.139 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.407 | 3.718 | 22.498 | 90.00 | 120.59 | 90.00 | -105863.769 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.537 | 3.863 | 22.876 | 90.00 | 120.86 | 90.00 | -874.722 eV | 0.45% | 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.