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 (4) | 9.332 | 7.104 | 12.722 | 90.00 | 107.09 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.516 | 6.990 | 12.185 | 90.00 | 105.59 | 90.00 | -543.785 eV | 1.44% | Download CIF |
| MACE-OFF | P21 (4) | 9.185 | 7.009 | 12.537 | 90.00 | 106.16 | 90.00 | -67494.236 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 9.339 | 7.108 | 12.732 | 90.00 | 107.09 | 90.00 | -540.529 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.615 | 6.965 | 12.079 | 90.00 | 105.68 | 90.00 | -543.798 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.208 | 6.921 | 12.504 | 90.00 | 105.43 | 90.00 | -67494.247 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21 (4) | 9.478 | 7.044 | 12.698 | 90.00 | 106.73 | 90.00 | -540.498 eV | 0.47% | 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.