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) | 6.404 | 9.553 | 14.080 | 83.74 | 86.12 | 75.70 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.404 | 9.553 | 14.080 | 83.74 | 86.12 | 75.70 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.326 | 9.315 | 14.014 | 84.93 | 83.83 | 76.22 | -76333.134 kJ/mol | 1.07% | Download CIF |
| UMA | P-1 (2) | 6.430 | 9.576 | 14.133 | 83.61 | 86.04 | 75.65 | -542.678 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.404 | 9.553 | 14.080 | 83.74 | 86.12 | 75.70 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.339 | 9.326 | 13.988 | 85.03 | 83.75 | 76.08 | -76333.136 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.469 | 9.566 | 14.130 | 83.58 | 85.58 | 75.45 | -542.659 eV | 0.34% | 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.