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) | 8.686 | 11.894 | 14.274 | 82.66 | 76.93 | 86.34 | - | - | Download CIF |
| MACE | P-1 (2) | 8.711 | 11.837 | 14.171 | 82.03 | 77.31 | 88.20 | -947.384 eV | 0.52% | Download CIF |
| MACE-OFF | P-1 (2) | 8.497 | 11.608 | 14.211 | 82.87 | 77.34 | 86.19 | -115648.091 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 8.689 | 11.899 | 14.283 | 82.67 | 76.94 | 86.33 | -945.726 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.686 | 11.801 | 14.233 | 82.19 | 77.19 | 88.28 | -947.318 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.400 | 11.694 | 14.333 | 83.23 | 76.66 | 87.15 | -115648.000 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.545 | 12.146 | 14.402 | 84.12 | 75.35 | 86.96 | -945.652 eV | 1.11% | 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.