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 | P212121 (19) | 8.774 | 11.050 | 15.461 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.583 | 10.738 | 15.121 | 90.00 | 90.00 | 90.00 | -975.729 eV | 1.20% | Download CIF |
| MACE-OFF | P212121 (19) | 8.350 | 11.098 | 15.088 | 90.00 | 90.00 | 90.00 | -152318.891 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 8.775 | 11.053 | 15.465 | 90.00 | 90.00 | 90.00 | -964.855 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.582 | 10.660 | 15.115 | 90.00 | 90.00 | 90.00 | -975.767 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.306 | 11.147 | 14.941 | 90.00 | 90.00 | 90.00 | -152318.902 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.890 | 10.958 | 15.422 | 90.00 | 90.00 | 90.00 | -964.806 eV | 0.40% | 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.