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) | 6.309 | 10.359 | 11.355 | 87.79 | 85.84 | 79.48 | - | - | Download CIF |
| MACE | P-1 (2) | 6.129 | 10.592 | 10.678 | 86.64 | 86.46 | 79.80 | -472.171 eV | 2.04% | Download CIF |
| MACE-OFF | P-1 (2) | 6.341 | 10.222 | 10.810 | 86.69 | 84.38 | 78.99 | -56024.789 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 6.299 | 10.338 | 11.342 | 87.76 | 85.75 | 79.48 | -470.459 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.152 | 10.476 | 10.665 | 85.36 | 80.81 | 85.96 | -472.187 eV | 2.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.316 | 10.199 | 10.852 | 86.35 | 84.58 | 78.41 | -56024.787 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.182 | 10.208 | 11.406 | 86.75 | 85.84 | 78.44 | -470.460 eV | 0.85% | 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.