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 | P-1 (2) | 6.044 | 8.393 | 11.447 | 72.36 | 89.30 | 78.10 | - | - | Download CIF |
| MACE | P-1 (2) | 5.944 | 8.297 | 11.390 | 107.23 | 90.44 | 101.09 | -378.622 eV | 6.01% | Download CIF |
| MACE-OFF | P-1 (2) | 5.692 | 8.477 | 11.487 | 70.74 | 86.90 | 77.67 | -49170.640 kJ/mol | 1.61% | Download CIF |
| UMA Best | P-1 (2) | 6.088 | 8.461 | 11.770 | 71.87 | 89.67 | 78.90 | -378.035 eV | 0.88% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.867 | 8.241 | 11.559 | 105.78 | 90.79 | 102.05 | -378.629 eV | 6.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.625 | 8.448 | 11.691 | 71.16 | 86.54 | 76.82 | -49170.641 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.659 | 7.985 | 14.190 | 104.64 | 91.42 | 110.12 | -377.964 eV | 12.02% | 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.