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 | Pnma (62) | 11.465 | 6.388 | 7.782 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 10.653 | 6.392 | 8.051 | 90.00 | 90.00 | 90.00 | -351.866 eV | 1.77% | Download CIF |
| MACE-OFF | Pnma (62) | 11.267 | 6.068 | 7.107 | 90.00 | 90.00 | 90.00 | -49029.038 kJ/mol | 2.57% | Download CIF |
| UMA | Pnma (62) | 11.349 | 6.240 | 7.538 | 90.00 | 90.00 | 90.00 | -259.147 eV | 1.08% | Download CIF |
| GAFF+MACE | Pnma (62) | 10.591 | 6.397 | 8.090 | 90.00 | 90.00 | 90.00 | -351.842 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 11.369 | 6.132 | 7.727 | 90.00 | 90.00 | 90.00 | -49320.866 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA Best | Pnma (62) | 11.521 | 6.376 | 7.807 | 90.00 | 90.00 | 90.00 | -350.635 eV | 0.16% | 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.