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) | 8.350 | 10.390 | 11.580 | 98.50 | 97.68 | 91.69 | - | - | Download CIF |
| MACE | P-1 (2) | 8.277 | 10.238 | 11.418 | 98.27 | 97.79 | 91.32 | -645.388 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 8.031 | 9.943 | 11.334 | 98.76 | 96.28 | 92.22 | -68725.610 kJ/mol | 1.91% | Download CIF |
| UMA Best | P-1 (2) | 8.332 | 10.347 | 11.542 | 98.42 | 97.63 | 91.62 | -644.003 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.320 | 10.066 | 11.242 | 97.83 | 94.44 | 96.20 | -645.230 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.227 | 9.886 | 11.242 | 97.57 | 94.42 | 96.77 | -68725.464 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.367 | 10.057 | 11.532 | 97.15 | 94.70 | 96.34 | -643.836 eV | 1.47% | 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.