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) | 7.373 | 7.453 | 13.866 | 103.82 | 99.90 | 98.45 | - | - | Download CIF |
| MACE | P-1 (2) | 7.107 | 7.349 | 13.574 | 101.88 | 99.88 | 98.75 | -462.281 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 7.154 | 7.390 | 13.601 | 105.66 | 99.82 | 98.69 | -53516.994 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 7.378 | 7.461 | 13.874 | 103.82 | 99.91 | 98.42 | -458.716 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.635 | 8.059 | 12.182 | 89.06 | 74.41 | 75.98 | -461.931 eV | 9.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.350 | 8.044 | 12.044 | 90.88 | 105.47 | 100.13 | -53516.967 kJ/mol | 5.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.497 | 8.271 | 12.301 | 90.01 | 106.44 | 101.71 | -458.603 eV | 6.18% | 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.