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) | 8.601 | 6.043 | 14.874 | 90.00 | 123.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.593 | 6.065 | 14.844 | 90.00 | 124.37 | 90.00 | -422.821 eV | 0.15% | Download CIF |
| MACE-OFF | P21/c (14) | 8.228 | 6.105 | 14.030 | 90.00 | 121.71 | 90.00 | -53605.527 kJ/mol | 2.04% | Download CIF |
| UMA Best | P21/c (14) | 8.597 | 6.046 | 14.886 | 90.00 | 124.00 | 90.00 | -420.854 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.623 | 6.150 | 14.634 | 90.00 | 124.73 | 90.00 | -422.831 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.046 | 6.147 | 14.115 | 90.00 | 120.77 | 90.00 | -53605.533 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.309 | 6.070 | 15.135 | 90.00 | 122.71 | 90.00 | -420.854 eV | 1.04% | 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.