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 | C2/c (15) | 20.692 | 8.749 | 9.741 | 90.00 | 110.57 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.331 | 8.084 | 9.826 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 2.06% | Download CIF |
| MACE-OFF | C2/c (15) | 20.917 | 9.106 | 8.282 | 90.00 | 105.62 | 90.00 | -180189.717 kJ/mol | 3.82% | Download CIF |
| UMA Best | C2/c (15) | 20.759 | 8.760 | 9.780 | 90.00 | 110.49 | 90.00 | -1048.891 eV | 0.15% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.336 | 8.082 | 9.826 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.165 | 8.584 | 9.281 | 90.00 | 106.67 | 90.00 | -180779.531 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.823 | 8.719 | 9.842 | 90.00 | 110.32 | 90.00 | -1048.900 eV | 0.36% | 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.