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) | 6.838 | 7.750 | 11.828 | 97.81 | 92.12 | 114.42 | - | - | Download CIF |
| MACE | P-1 (2) | 6.916 | 7.079 | 11.597 | 95.51 | 91.21 | 115.13 | -371.752 eV | 2.32% | Download CIF |
| MACE-OFF | P-1 (2) | 6.738 | 7.448 | 11.626 | 95.80 | 93.20 | 114.75 | -49601.206 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 6.811 | 7.720 | 11.708 | 97.97 | 92.06 | 114.37 | -370.343 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.884 | 7.535 | 11.095 | 94.23 | 90.23 | 115.11 | -371.668 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.859 | 7.638 | 11.092 | 91.64 | 92.41 | 116.39 | -49601.179 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.002 | 7.868 | 11.277 | 84.82 | 86.05 | 65.27 | -370.217 eV | 7.75% | 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.