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) | 11.180 | 7.223 | 12.745 | 90.00 | 115.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.978 | 7.307 | 12.463 | 90.00 | 114.94 | 90.00 | -631.618 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 10.906 | 7.077 | 12.496 | 90.00 | 113.90 | 90.00 | -72760.262 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 11.188 | 7.226 | 12.757 | 90.00 | 115.02 | 90.00 | -628.006 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.983 | 7.379 | 12.217 | 90.00 | 114.10 | 90.00 | -631.621 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.996 | 7.054 | 12.280 | 90.00 | 113.29 | 90.00 | -72760.263 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.500 | 7.327 | 12.723 | 90.00 | 114.71 | 90.00 | -628.015 eV | 0.78% | 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.