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) | 12.409 | 14.641 | 14.664 | 72.09 | 89.80 | 70.01 | - | - | Download CIF |
| MACE | P-1 (2) | 12.236 | 14.134 | 14.464 | 73.11 | 89.51 | 69.85 | -1564.816 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 12.169 | 14.456 | 14.528 | 71.94 | 89.46 | 70.56 | -169843.587 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 12.413 | 14.644 | 14.668 | 72.09 | 89.80 | 70.02 | -1559.286 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.284 | 14.365 | 14.459 | 73.17 | 89.89 | 67.13 | -1564.809 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.281 | 14.331 | 14.539 | 106.87 | 112.47 | 90.15 | -169843.477 kJ/mol | 7.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.496 | 14.584 | 14.909 | 106.56 | 113.08 | 90.38 | -1558.912 eV | 7.69% | 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.