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) | 9.535 | 9.660 | 13.350 | 74.30 | 89.79 | 76.58 | - | - | Download CIF |
| MACE | P-1 (2) | 9.589 | 9.718 | 12.893 | 104.57 | 91.27 | 104.46 | -773.238 eV | 6.29% | Download CIF |
| MACE-OFF | P-1 (2) | 9.334 | 9.497 | 13.289 | 73.18 | 88.77 | 76.27 | -84931.276 kJ/mol | 0.94% | Download CIF |
| UMA Best | P-1 (2) | 9.551 | 9.674 | 13.369 | 74.29 | 89.77 | 76.57 | -772.265 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.669 | 9.974 | 12.742 | 73.41 | 88.72 | 73.34 | -773.092 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.332 | 9.750 | 13.064 | 70.20 | 86.14 | 75.28 | -84931.190 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.644 | 10.084 | 13.158 | 71.47 | 86.71 | 73.84 | -772.159 eV | 1.96% | 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.