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) | 5.821 | 8.960 | 26.909 | 96.40 | 92.12 | 98.07 | - | - | Download CIF |
| MACE | P-1 (2) | 5.823 | 8.819 | 26.395 | 95.79 | 92.28 | 97.66 | -921.228 eV | 0.70% | Download CIF |
| MACE-OFF | P-1 (2) | 5.662 | 8.686 | 26.576 | 95.99 | 90.85 | 95.86 | -107875.401 kJ/mol | 1.53% | Download CIF |
| UMA Best | P-1 (2) | 5.800 | 8.914 | 26.809 | 96.40 | 91.96 | 98.04 | -919.039 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.817 | 8.647 | 26.795 | 95.40 | 92.21 | 96.02 | -921.202 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.566 | 8.739 | 26.848 | 96.09 | 90.78 | 94.21 | -107875.422 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.688 | 8.841 | 27.063 | 96.38 | 91.48 | 96.38 | -919.037 eV | 0.91% | 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.