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) | 7.328 | 8.580 | 12.211 | 101.91 | 95.38 | 101.92 | - | - | Download CIF |
| MACE | P-1 (2) | 7.247 | 8.559 | 12.282 | 100.20 | 93.51 | 101.12 | -492.013 eV | 0.73% | Download CIF |
| MACE-OFF | P-1 (2) | 7.232 | 8.497 | 11.998 | 101.92 | 94.32 | 103.56 | -52906.687 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 7.333 | 8.584 | 12.212 | 101.90 | 95.37 | 101.94 | -489.914 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.250 | 8.752 | 11.828 | 97.82 | 92.77 | 100.61 | -492.028 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.023 | 8.812 | 11.956 | 97.08 | 98.06 | 104.79 | -52906.594 kJ/mol | 2.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.026 | 9.009 | 12.081 | 95.31 | 98.40 | 104.51 | -489.823 eV | 2.83% | 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.