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) | 8.455 | 8.475 | 12.073 | 83.05 | 71.33 | 76.35 | - | - | Download CIF |
| MACE | P-1 (2) | 8.110 | 8.923 | 11.731 | 72.30 | 82.88 | 75.48 | -515.557 eV | 4.18% | Download CIF |
| MACE-OFF | P-1 (2) | 8.065 | 8.524 | 11.640 | 81.70 | 71.25 | 75.88 | -63123.980 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 8.431 | 8.466 | 12.063 | 82.92 | 71.25 | 76.20 | -513.879 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.827 | 8.748 | 12.177 | 78.99 | 86.69 | 72.14 | -515.577 eV | 4.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.944 | 8.480 | 11.713 | 80.80 | 71.36 | 76.31 | -63123.979 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.230 | 8.302 | 12.251 | 72.28 | 83.37 | 76.16 | -513.765 eV | 3.16% | 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.