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) | 7.995 | 10.699 | 15.021 | 95.04 | 96.54 | 94.72 | - | - | Download CIF |
| MACE | P-1 (2) | 7.802 | 10.099 | 14.920 | 92.15 | 94.21 | 92.57 | -826.756 eV | 2.13% | Download CIF |
| MACE-OFF | P-1 (2) | 7.666 | 10.362 | 14.468 | 92.48 | 94.02 | 93.79 | -90520.109 kJ/mol | 2.38% | Download CIF |
| UMA | P-1 (2) | 7.889 | 10.634 | 14.772 | 93.89 | 95.01 | 94.78 | -823.838 eV | 0.85% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.665 | 9.699 | 15.809 | 89.89 | 86.50 | 85.60 | -826.747 eV | 5.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.696 | 10.293 | 14.488 | 93.66 | 94.64 | 92.65 | -90520.092 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.910 | 10.496 | 14.896 | 94.83 | 96.13 | 94.00 | -823.700 eV | 0.76% | 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.