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) | 12.588 | 3.839 | 18.275 | 90.00 | 112.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.065 | 3.891 | 18.423 | 90.00 | 110.65 | 90.00 | -559.232 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 12.402 | 3.678 | 18.385 | 90.00 | 110.65 | 90.00 | -72103.503 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 12.591 | 3.840 | 18.288 | 90.00 | 112.05 | 90.00 | -556.410 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.943 | 3.836 | 18.610 | 90.00 | 108.99 | 90.00 | -559.246 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.384 | 3.644 | 18.411 | 90.00 | 109.37 | 90.00 | -72103.455 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.559 | 3.829 | 18.602 | 90.00 | 109.57 | 90.00 | -556.352 eV | 0.61% | 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.