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) | 14.342 | 5.778 | 13.439 | 90.00 | 107.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.903 | 5.532 | 13.621 | 90.00 | 109.09 | 90.00 | -699.334 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 14.302 | 5.667 | 12.915 | 90.00 | 108.10 | 90.00 | -85110.841 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 14.462 | 5.731 | 13.271 | 90.00 | 108.35 | 90.00 | -696.272 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.875 | 5.514 | 13.691 | 90.00 | 109.77 | 90.00 | -699.315 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.497 | 5.607 | 12.733 | 90.00 | 106.81 | 90.00 | -85110.839 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.823 | 5.689 | 12.980 | 90.00 | 107.06 | 90.00 | -696.250 eV | 1.45% | 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.