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) | 8.460 | 11.144 | 11.864 | 69.79 | 69.44 | 80.82 | - | - | Download CIF |
| MACE | P-1 (2) | 8.245 | 11.815 | 11.978 | 118.67 | 96.23 | 101.61 | -649.732 eV | 10.52% | Download CIF |
| MACE-OFF | P-1 (2) | 8.291 | 10.989 | 11.621 | 69.69 | 69.74 | 80.32 | -82902.658 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 8.465 | 11.148 | 11.870 | 69.78 | 69.44 | 80.82 | -645.823 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.298 | 11.713 | 11.776 | 114.20 | 106.15 | 95.76 | -649.657 eV | 10.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.057 | 11.085 | 12.006 | 111.71 | 108.26 | 94.53 | -82902.497 kJ/mol | 9.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.252 | 11.317 | 12.291 | 111.92 | 106.41 | 95.24 | -645.620 eV | 9.93% | 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.