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) | 6.828 | 8.425 | 12.038 | 101.23 | 95.14 | 109.13 | - | - | Download CIF |
| MACE | P-1 (2) | 6.670 | 8.318 | 12.135 | 101.28 | 95.61 | 108.69 | -441.184 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 6.716 | 8.008 | 11.965 | 101.31 | 95.00 | 107.64 | -45821.282 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 6.834 | 8.430 | 12.048 | 101.24 | 95.13 | 109.11 | -440.327 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.639 | 8.130 | 12.386 | 101.98 | 95.82 | 107.99 | -441.123 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.764 | 7.946 | 12.135 | 101.65 | 95.71 | 108.55 | -45821.233 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.844 | 8.309 | 12.237 | 101.94 | 94.82 | 109.99 | -440.264 eV | 0.72% | 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.