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) | 6.634 | 7.699 | 8.513 | 83.64 | 73.03 | 65.78 | - | - | Download CIF |
| MACE | P-1 (2) | 6.801 | 7.418 | 8.196 | 83.15 | 73.39 | 64.03 | -252.495 eV | 1.89% | Download CIF |
| MACE-OFF | P-1 (2) | 6.461 | 7.654 | 8.188 | 82.68 | 69.74 | 65.83 | -34851.476 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 6.629 | 7.688 | 8.510 | 83.69 | 73.05 | 65.79 | -251.349 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.891 | 7.420 | 8.171 | 82.96 | 72.29 | 63.90 | -252.496 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.486 | 7.618 | 8.192 | 82.65 | 69.66 | 66.08 | -34851.472 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.661 | 7.660 | 8.502 | 83.46 | 72.75 | 65.52 | -251.346 eV | 0.24% | 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.