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) | 7.020 | 7.837 | 15.807 | 86.73 | 89.59 | 71.34 | - | - | Download CIF |
| MACE | P-1 (2) | 6.813 | 7.737 | 15.672 | 85.86 | 89.65 | 71.16 | -541.842 eV | 0.95% | Download CIF |
| MACE-OFF | P-1 (2) | 6.889 | 7.704 | 15.411 | 87.23 | 90.00 | 70.36 | -63458.983 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 7.026 | 7.841 | 15.818 | 86.74 | 89.59 | 71.34 | -538.962 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.746 | 7.695 | 15.795 | 93.76 | 90.77 | 109.00 | -541.825 eV | 5.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.840 | 7.759 | 15.386 | 90.51 | 90.59 | 109.72 | -63458.980 kJ/mol | 5.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.919 | 7.845 | 15.944 | 90.81 | 91.50 | 106.50 | -538.878 eV | 4.21% | 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.