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) | 13.748 | 9.262 | 12.560 | 90.00 | 112.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.282 | 8.801 | 12.113 | 90.00 | 106.84 | 90.00 | -998.474 eV | 2.60% | Download CIF |
| MACE-OFF | P21/c (14) | 13.240 | 9.149 | 12.073 | 90.00 | 109.89 | 90.00 | -102841.506 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 13.756 | 9.265 | 12.565 | 90.00 | 112.49 | 90.00 | -993.662 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.838 | 8.836 | 12.634 | 90.00 | 114.25 | 90.00 | -997.649 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.885 | 8.709 | 12.027 | 90.00 | 110.77 | 90.00 | -102841.498 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.437 | 8.821 | 12.525 | 90.00 | 113.11 | 90.00 | -993.512 eV | 1.73% | 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.