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) | 6.153 | 10.134 | 13.093 | 104.78 | 91.40 | 102.18 | - | - | Download CIF |
| MACE | P-1 (2) | 5.837 | 10.020 | 13.172 | 105.03 | 93.63 | 98.48 | -484.991 eV | 1.72% | Download CIF |
| MACE-OFF | P-1 (2) | 6.007 | 9.975 | 12.832 | 105.76 | 90.81 | 102.76 | -53785.418 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 6.158 | 10.142 | 13.099 | 104.81 | 91.38 | 102.15 | -483.758 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.036 | 9.946 | 12.611 | 101.02 | 90.57 | 103.39 | -484.705 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.226 | 9.848 | 12.455 | 77.07 | 89.33 | 74.06 | -53785.274 kJ/mol | 6.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.312 | 10.006 | 12.682 | 101.39 | 90.02 | 106.33 | -483.600 eV | 1.99% | 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.