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 | P-1 (2) | 5.607 | 12.374 | 14.872 | 91.25 | 90.80 | 98.65 | - | - | Download CIF |
| MACE | P-1 (2) | 5.498 | 12.000 | 14.585 | 91.87 | 90.19 | 98.60 | -665.570 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 5.769 | 11.646 | 12.951 | 92.78 | 92.27 | 95.62 | -71138.558 kJ/mol | 4.17% | Download CIF |
| UMA Best | P-1 (2) | 5.590 | 12.333 | 14.840 | 91.27 | 90.68 | 98.64 | -662.656 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.543 | 11.812 | 14.622 | 92.78 | 92.06 | 98.79 | -665.529 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.359 | 12.012 | 14.547 | 88.34 | 89.05 | 82.51 | -71945.363 kJ/mol | 3.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.544 | 12.214 | 14.819 | 91.11 | 90.53 | 98.06 | -662.656 eV | 0.55% | 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.