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) | 9.534 | 12.529 | 17.309 | 85.64 | 86.00 | 68.91 | - | - | Download CIF |
| MACE | P-1 (2) | 9.408 | 12.305 | 16.844 | 87.26 | 86.56 | 68.89 | -1240.179 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 9.374 | 12.045 | 16.797 | 84.80 | 84.31 | 69.90 | -139484.208 kJ/mol | 1.74% | Download CIF |
| UMA Best | P-1 (2) | 9.424 | 12.421 | 17.129 | 85.60 | 85.91 | 69.67 | -1236.359 eV | 0.59% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.405 | 12.289 | 16.727 | 84.56 | 83.90 | 68.44 | -1240.131 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.376 | 12.087 | 16.689 | 84.40 | 83.40 | 69.32 | -139484.202 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.488 | 12.390 | 16.819 | 84.90 | 83.59 | 68.77 | -1236.177 eV | 1.04% | 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.