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) | 7.611 | 10.470 | 10.550 | 89.45 | 81.87 | 76.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.417 | 10.352 | 10.374 | 89.75 | 81.61 | 77.20 | -532.709 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 7.476 | 9.907 | 10.457 | 88.29 | 82.86 | 76.48 | -72398.050 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 7.623 | 10.472 | 10.556 | 89.43 | 81.86 | 76.72 | -529.839 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.344 | 10.335 | 10.369 | 88.32 | 77.54 | 81.61 | -532.712 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.440 | 9.972 | 10.450 | 87.53 | 84.01 | 75.75 | -72398.055 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.620 | 10.533 | 10.641 | 87.35 | 73.84 | 84.26 | -529.804 eV | 1.90% | 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.