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) | 10.303 | 11.172 | 11.737 | 116.59 | 95.45 | 112.48 | - | - | Download CIF |
| MACE | P-1 (2) | 10.125 | 10.877 | 11.779 | 116.81 | 93.56 | 113.66 | -721.194 eV | 1.09% | Download CIF |
| MACE-OFF | P-1 (2) | 10.146 | 10.912 | 11.573 | 116.56 | 94.90 | 112.81 | -79902.157 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 10.309 | 11.177 | 11.745 | 116.59 | 95.48 | 112.48 | -718.936 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.986 | 10.889 | 11.844 | 96.95 | 113.82 | 114.44 | -721.205 eV | 4.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.027 | 10.859 | 11.424 | 115.13 | 95.87 | 111.80 | -79902.152 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.105 | 11.147 | 11.647 | 115.03 | 96.88 | 111.46 | -718.878 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.