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 | P1 (1) | 6.783 | 8.390 | 10.481 | 73.50 | 82.20 | 82.87 | - | - | Download CIF |
| MACE | P1 (1) | 6.934 | 8.131 | 10.131 | 75.58 | 80.89 | 81.56 | -387.630 eV | 1.88% | Download CIF |
| MACE-OFF | P1 (1) | 6.766 | 8.353 | 10.306 | 74.45 | 82.25 | 82.94 | -47640.354 kJ/mol | 0.49% | Download CIF |
| UMA Best | P1 (1) | 6.801 | 8.400 | 10.504 | 73.57 | 82.19 | 82.90 | -385.381 eV | 0.11% | Download CIF |
| GAFF+MACE | P1 (1) | 6.963 | 8.133 | 10.148 | 75.65 | 79.67 | 80.37 | -387.635 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.755 | 8.393 | 10.129 | 75.31 | 81.93 | 83.17 | -47640.350 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P1 (1) | 6.830 | 8.471 | 10.457 | 73.73 | 80.43 | 82.35 | -385.343 eV | 0.55% | 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.