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) | 7.755 | 15.700 | 13.069 | 90.00 | 115.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.436 | 15.319 | 13.386 | 90.00 | 111.83 | 90.00 | -996.045 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 7.619 | 15.603 | 12.720 | 90.00 | 114.74 | 90.00 | -108110.193 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 7.736 | 15.680 | 13.006 | 90.00 | 114.89 | 90.00 | -990.611 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.514 | 15.264 | 13.384 | 90.00 | 112.66 | 90.00 | -996.084 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.653 | 15.543 | 12.714 | 90.00 | 116.09 | 90.00 | -108110.172 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.718 | 15.681 | 12.918 | 90.00 | 114.72 | 90.00 | -990.638 eV | 0.32% | 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.