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) | 10.549 | 7.964 | 10.336 | 90.00 | 103.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.259 | 7.785 | 10.115 | 90.00 | 104.55 | 90.00 | -574.576 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 10.965 | 8.138 | 9.223 | 90.00 | 106.04 | 90.00 | -82053.806 kJ/mol | 3.01% | Download CIF |
| UMA Best | P21/c (14) | 10.576 | 7.990 | 10.350 | 90.00 | 104.18 | 90.00 | -571.689 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.124 | 7.780 | 10.196 | 90.00 | 105.02 | 90.00 | -574.586 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.461 | 8.314 | 9.543 | 90.00 | 107.44 | 90.00 | -82053.567 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.883 | 8.355 | 9.745 | 90.00 | 105.07 | 90.00 | -571.578 eV | 2.41% | 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.