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) | 7.709 | 8.351 | 11.699 | 109.56 | 91.80 | 96.93 | - | - | Download CIF |
| MACE | P-1 (2) | 7.798 | 8.028 | 11.536 | 107.26 | 90.71 | 96.65 | -483.193 eV | 1.41% | Download CIF |
| MACE-OFF | P-1 (2) | 7.673 | 8.036 | 11.297 | 106.78 | 93.69 | 93.27 | -65947.555 kJ/mol | 2.05% | Download CIF |
| UMA Best | P-1 (2) | 7.695 | 8.338 | 11.685 | 109.45 | 91.78 | 96.97 | -481.052 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.557 | 7.921 | 11.425 | 105.62 | 95.76 | 92.97 | -483.151 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.694 | 8.030 | 11.268 | 106.49 | 94.10 | 93.44 | -65947.551 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.665 | 8.437 | 11.663 | 110.33 | 90.79 | 98.56 | -481.047 eV | 0.63% | 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.