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) | 8.036 | 8.042 | 12.241 | 109.17 | 93.22 | 112.68 | - | - | Download CIF |
| MACE | P-1 (2) | 8.058 | 8.085 | 11.862 | 72.58 | 71.22 | 68.31 | -461.981 eV | 10.18% | Download CIF |
| MACE-OFF | P-1 (2) | 7.952 | 8.044 | 12.177 | 70.79 | 71.78 | 67.25 | -68112.251 kJ/mol | 10.01% | Download CIF |
| UMA | P-1 (2) | 8.085 | 8.088 | 12.273 | 70.89 | 72.01 | 67.10 | -460.175 eV | 9.97% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.750 | 8.408 | 11.901 | 71.87 | 71.33 | 68.01 | -461.873 eV | 11.43% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 7.777 | 8.667 | 11.923 | 94.28 | 106.49 | 114.99 | -68111.989 kJ/mol | 5.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.844 | 8.379 | 12.211 | 71.81 | 72.65 | 67.03 | -459.931 eV | 10.73% | 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.