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) | 12.004 | 14.436 | 14.681 | 90.00 | 125.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.772 | 14.258 | 14.381 | 90.00 | 126.16 | 90.00 | -1415.145 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 11.726 | 14.159 | 14.326 | 90.00 | 125.56 | 90.00 | -157947.826 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 11.898 | 14.434 | 14.531 | 90.00 | 125.32 | 90.00 | -1409.845 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.841 | 14.332 | 14.307 | 90.00 | 126.34 | 90.00 | -1415.124 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.804 | 14.350 | 14.258 | 90.00 | 126.00 | 90.00 | -157947.751 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.013 | 14.515 | 14.449 | 90.00 | 126.01 | 90.00 | -1409.773 eV | 0.41% | 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.