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) | 6.697 | 9.546 | 13.664 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.587 | 10.049 | 13.121 | 90.00 | 90.00 | 90.00 | -572.003 eV | 1.81% | Download CIF |
| MACE-OFF | P212121 (19) | 6.696 | 8.801 | 14.315 | 90.00 | 90.00 | 90.00 | -109936.905 kJ/mol | 2.10% | Download CIF |
| UMA Best | P212121 (19) | 6.816 | 9.710 | 13.904 | 90.00 | 90.00 | 90.00 | -569.784 eV | 0.88% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.408 | 9.858 | 14.137 | 90.00 | 90.00 | 90.00 | -572.072 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.727 | 9.472 | 15.578 | 90.00 | 90.00 | 90.00 | -109934.588 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.560 | 9.757 | 14.585 | 90.00 | 90.00 | 90.00 | -569.743 eV | 1.83% | 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.