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) | 10.309 | 11.434 | 12.323 | 82.12 | 68.91 | 65.36 | - | - | Download CIF |
| MACE | P-1 (2) | 10.132 | 11.406 | 11.664 | 77.71 | 73.93 | 69.19 | -861.321 eV | 2.45% | Download CIF |
| MACE-OFF | P-1 (2) | 10.265 | 11.029 | 12.080 | 81.08 | 68.05 | 66.18 | -93383.249 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 10.327 | 11.465 | 12.359 | 82.08 | 68.84 | 65.42 | -857.846 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.139 | 10.837 | 12.630 | 73.08 | 68.68 | 71.69 | -861.390 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.132 | 10.996 | 12.657 | 93.61 | 113.14 | 109.32 | -93381.637 kJ/mol | 10.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.392 | 11.265 | 12.782 | 92.22 | 113.01 | 109.83 | -856.444 eV | 10.14% | 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.