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) | 9.081 | 12.994 | 12.897 | 90.00 | 112.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.715 | 12.462 | 12.238 | 90.00 | 112.45 | 90.00 | -884.379 eV | 2.25% | Download CIF |
| MACE-OFF | P21/c (14) | 8.730 | 12.547 | 12.813 | 90.00 | 111.12 | 90.00 | -139844.979 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 9.062 | 12.985 | 12.856 | 90.00 | 112.82 | 90.00 | -873.156 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.758 | 12.458 | 12.213 | 90.00 | 112.77 | 90.00 | -884.370 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.732 | 12.542 | 12.812 | 90.00 | 111.20 | 90.00 | -139844.978 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.065 | 12.994 | 12.726 | 90.00 | 112.92 | 90.00 | -873.152 eV | 0.26% | 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.