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) | 6.480 | 12.417 | 12.577 | 69.17 | 76.52 | 79.08 | - | - | Download CIF |
| MACE | P-1 (2) | 6.310 | 12.120 | 12.381 | 69.90 | 78.89 | 78.33 | -609.191 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 6.270 | 11.888 | 12.301 | 70.84 | 79.53 | 79.13 | -71287.942 kJ/mol | 2.05% | Download CIF |
| UMA Best | P-1 (2) | 6.482 | 12.438 | 12.564 | 69.19 | 76.56 | 79.00 | -606.934 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.336 | 11.547 | 12.442 | 74.65 | 80.02 | 80.11 | -608.782 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.140 | 11.583 | 12.253 | 78.12 | 81.51 | 81.27 | -71287.390 kJ/mol | 3.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.341 | 11.695 | 12.546 | 76.26 | 79.78 | 81.06 | -606.432 eV | 2.51% | 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.