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 (4) | 8.389 | 8.580 | 8.934 | 90.00 | 93.69 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.580 | 8.443 | 9.141 | 90.00 | 94.32 | 90.00 | -437.904 eV | 1.09% | Download CIF |
| MACE-OFF | P21 (4) | 8.300 | 8.420 | 8.869 | 90.00 | 94.04 | 90.00 | -55679.108 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21 (4) | 8.422 | 8.621 | 8.975 | 90.00 | 93.68 | 90.00 | -436.241 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 8.597 | 8.368 | 9.196 | 90.00 | 93.68 | 90.00 | -437.898 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.342 | 8.385 | 8.801 | 90.00 | 94.46 | 90.00 | -55679.100 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21 (4) | 8.503 | 8.690 | 8.910 | 90.00 | 93.65 | 90.00 | -436.224 eV | 0.49% | 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.