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) | 7.420 | 11.777 | 12.150 | 90.00 | 126.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.395 | 12.008 | 11.632 | 90.00 | 124.04 | 90.00 | -586.708 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 7.236 | 11.500 | 12.104 | 90.00 | 126.55 | 90.00 | -72566.100 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 7.426 | 11.782 | 12.172 | 90.00 | 126.83 | 90.00 | -584.566 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.338 | 12.117 | 11.541 | 90.00 | 123.91 | 90.00 | -586.694 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.165 | 11.851 | 11.740 | 90.00 | 125.87 | 90.00 | -72566.064 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.276 | 12.213 | 11.948 | 90.00 | 126.42 | 90.00 | -584.548 eV | 1.26% | 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.