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) | 14.602 | 6.809 | 13.010 | 90.00 | 113.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.429 | 6.743 | 12.372 | 90.00 | 107.40 | 90.00 | -794.528 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 14.389 | 6.895 | 12.502 | 90.00 | 112.99 | 90.00 | -111535.117 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 14.618 | 6.815 | 13.022 | 90.00 | 113.09 | 90.00 | -793.076 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.461 | 6.560 | 13.016 | 90.00 | 113.11 | 90.00 | -793.869 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.596 | 6.679 | 12.850 | 90.00 | 114.12 | 90.00 | -111534.824 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.758 | 6.740 | 13.092 | 90.00 | 114.44 | 90.00 | -793.004 eV | 0.58% | 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.