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 | Pbca (61) | 11.837 | 22.993 | 12.358 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.677 | 22.219 | 12.210 | 90.00 | 90.00 | 90.00 | -2281.439 eV | 0.99% | Download CIF |
| MACE-OFF | Pbca (61) | 11.613 | 22.745 | 12.088 | 90.00 | 90.00 | 90.00 | -261270.376 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pbca (61) | 11.816 | 22.965 | 12.331 | 90.00 | 90.00 | 90.00 | -2274.890 eV | 0.09% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.736 | 22.211 | 12.127 | 90.00 | 90.00 | 90.00 | -2281.436 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.741 | 11.819 | 22.505 | 90.00 | 90.00 | 90.00 | -261270.526 kJ/mol | 21.92% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.967 | 12.000 | 22.887 | 90.00 | 90.00 | 90.00 | -2274.760 eV | 22.35% | 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.