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) | 7.582 | 19.955 | 12.447 | 90.00 | 123.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.548 | 19.564 | 12.279 | 90.00 | 124.69 | 90.00 | -1046.922 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 7.478 | 20.018 | 12.390 | 90.00 | 125.53 | 90.00 | -126643.114 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 7.585 | 19.959 | 12.451 | 90.00 | 123.47 | 90.00 | -1041.931 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.625 | 20.075 | 12.244 | 90.00 | 126.83 | 90.00 | -1046.894 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.479 | 20.503 | 12.306 | 90.00 | 126.79 | 90.00 | -126643.149 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.801 | 20.231 | 12.338 | 90.00 | 125.98 | 90.00 | -1041.734 eV | 1.09% | 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.