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) | 7.453 | 8.564 | 10.934 | 82.71 | 77.13 | 68.37 | - | - | Download CIF |
| MACE | P-1 (2) | 7.196 | 8.320 | 10.750 | 82.19 | 76.42 | 67.95 | -424.525 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 7.224 | 8.491 | 10.668 | 83.59 | 77.49 | 68.39 | -61720.894 kJ/mol | 1.18% | Download CIF |
| UMA | P-1 (2) | 7.513 | 8.577 | 11.000 | 83.12 | 77.21 | 68.57 | -420.162 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.187 | 8.223 | 10.782 | 82.89 | 76.46 | 68.23 | -424.510 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.277 | 8.504 | 10.601 | 85.57 | 76.53 | 69.32 | -61720.873 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.488 | 8.515 | 10.900 | 83.23 | 77.43 | 68.41 | -420.120 eV | 0.31% | 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.