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) | 6.106 | 11.969 | 14.800 | 98.56 | 100.03 | 97.02 | - | - | Download CIF |
| MACE | P-1 (2) | 6.048 | 11.648 | 14.759 | 98.87 | 100.53 | 97.34 | -709.021 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 5.949 | 11.689 | 14.627 | 99.73 | 100.48 | 95.39 | -78662.643 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 6.113 | 11.991 | 14.840 | 98.64 | 100.07 | 97.02 | -706.404 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.133 | 10.876 | 15.693 | 78.44 | 82.43 | 82.49 | -708.953 eV | 7.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.136 | 11.165 | 15.133 | 76.56 | 81.87 | 82.10 | -78662.503 kJ/mol | 6.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.262 | 11.478 | 15.381 | 77.32 | 81.43 | 80.49 | -706.339 eV | 6.98% | 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.