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) | 10.585 | 13.152 | 13.705 | 81.77 | 69.33 | 85.11 | - | - | Download CIF |
| MACE | P-1 (2) | 10.594 | 12.353 | 13.887 | 82.78 | 70.31 | 88.11 | -1183.299 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 10.480 | 13.051 | 13.627 | 81.26 | 69.48 | 84.91 | -136657.075 kJ/mol | 0.47% | Download CIF |
| UMA Best | P-1 (2) | 10.590 | 13.158 | 13.712 | 81.77 | 69.33 | 85.12 | -1178.318 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.576 | 12.325 | 13.857 | 82.68 | 70.72 | 88.15 | -1183.307 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.442 | 12.852 | 13.656 | 81.15 | 70.07 | 84.72 | -136657.085 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P1 (1) | 10.646 | 12.934 | 13.736 | 82.09 | 70.23 | 84.97 | -1178.267 eV | 0.54% | 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.