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) | 9.314 | 13.052 | 13.614 | 88.51 | 71.97 | 77.03 | - | - | Download CIF |
| MACE | P-1 (2) | 9.289 | 12.632 | 13.401 | 87.28 | 71.69 | 77.12 | -1052.446 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 9.161 | 12.703 | 13.513 | 88.62 | 71.95 | 76.65 | -124501.434 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 9.330 | 13.082 | 13.653 | 88.45 | 72.03 | 77.14 | -1046.048 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.220 | 12.641 | 13.476 | 86.82 | 71.74 | 77.10 | -1052.452 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.935 | 12.912 | 13.551 | 88.81 | 71.88 | 76.69 | -124501.413 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.065 | 13.430 | 13.686 | 88.71 | 71.74 | 77.00 | -1045.945 eV | 1.06% | 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.