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 | P21/c (14) | 9.922 | 6.856 | 12.849 | 90.00 | 125.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.942 | 6.913 | 13.230 | 90.00 | 127.71 | 90.00 | -488.330 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 9.912 | 6.842 | 12.822 | 90.00 | 125.28 | 90.00 | -57886.211 kJ/mol | 0.10% | Download CIF |
| UMA Best | P21/c (14) | 9.927 | 6.865 | 12.854 | 90.00 | 125.41 | 90.00 | -486.254 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.217 | 6.580 | 13.996 | 90.00 | 127.79 | 90.00 | -488.062 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.063 | 6.821 | 12.474 | 90.00 | 127.49 | 90.00 | -57886.285 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.499 | 6.602 | 13.421 | 90.00 | 129.42 | 90.00 | -485.904 eV | 2.70% | 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.