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) | 18.426 | 5.740 | 24.343 | 90.00 | 105.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.196 | 5.646 | 23.316 | 90.00 | 105.24 | 90.00 | -1615.012 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 17.936 | 5.404 | 24.373 | 90.00 | 103.17 | 90.00 | -165054.088 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 18.256 | 5.680 | 24.323 | 90.00 | 104.34 | 90.00 | -1610.762 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.546 | 5.501 | 24.280 | 90.00 | 109.00 | 90.00 | -1614.717 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.409 | 5.368 | 24.870 | 90.00 | 109.47 | 90.00 | -165053.874 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.563 | 5.514 | 24.741 | 90.00 | 109.88 | 90.00 | -1610.378 eV | 1.50% | 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.