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) | 9.364 | 19.085 | 8.133 | 90.00 | 105.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.401 | 19.165 | 8.212 | 90.00 | 108.49 | 90.00 | -844.455 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 9.142 | 18.785 | 8.004 | 90.00 | 107.31 | 90.00 | -82877.836 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 9.369 | 19.095 | 8.136 | 90.00 | 105.93 | 90.00 | -841.461 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.135 | 19.580 | 8.097 | 90.00 | 107.10 | 90.00 | -844.032 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.010 | 19.395 | 8.069 | 90.00 | 107.85 | 90.00 | -82877.543 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.202 | 19.522 | 8.124 | 90.00 | 106.86 | 90.00 | -841.283 eV | 0.77% | 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.