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 | P-1 (2) | 5.460 | 7.625 | 16.112 | 79.75 | 83.57 | 76.10 | - | - | Download CIF |
| MACE | P-1 (2) | 5.480 | 7.752 | 15.430 | 76.85 | 83.71 | 74.25 | -449.643 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 5.401 | 7.444 | 15.993 | 79.45 | 85.20 | 73.84 | -56834.912 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 5.464 | 7.632 | 16.126 | 79.72 | 83.57 | 76.10 | -447.763 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.500 | 7.759 | 15.497 | 75.86 | 83.16 | 73.04 | -449.644 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.291 | 7.445 | 16.481 | 79.97 | 86.78 | 72.79 | -56834.908 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.283 | 7.556 | 16.841 | 80.59 | 86.71 | 75.22 | -447.741 eV | 1.89% | 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.