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) | 7.636 | 10.426 | 10.520 | 89.28 | 81.80 | 76.32 | - | - | Download CIF |
| MACE | P-1 (2) | 7.423 | 10.327 | 10.360 | 89.57 | 81.65 | 76.95 | -532.709 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 7.464 | 9.988 | 10.432 | 88.35 | 83.01 | 76.54 | -72398.055 kJ/mol | 1.43% | Download CIF |
| UMA Best | P-1 (2) | 7.647 | 10.430 | 10.530 | 89.25 | 81.80 | 76.29 | -529.841 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.343 | 10.334 | 10.371 | 88.30 | 77.51 | 81.62 | -532.712 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.440 | 9.972 | 10.450 | 87.54 | 84.01 | 75.76 | -72398.055 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.620 | 10.534 | 10.640 | 87.36 | 73.84 | 84.26 | -529.804 eV | 2.05% | 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.