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) | 7.411 | 7.886 | 8.184 | 114.54 | 101.60 | 94.01 | - | - | Download CIF |
| MACE | P-1 (2) | 7.347 | 7.909 | 8.002 | 115.08 | 93.70 | 101.66 | -261.462 eV | 2.05% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.387 | 7.887 | 8.223 | 114.81 | 101.36 | 93.92 | -41160.215 kJ/mol | 0.19% | Download CIF |
| UMA | P-1 (2) | 7.485 | 7.985 | 8.248 | 114.44 | 101.72 | 93.88 | -261.007 eV | 0.54% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.194 | 7.870 | 8.118 | 115.35 | 93.72 | 98.31 | -261.461 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.386 | 8.058 | 8.324 | 61.62 | 76.48 | 87.35 | -41160.167 kJ/mol | 8.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.473 | 8.104 | 8.237 | 115.24 | 101.58 | 92.82 | -260.989 eV | 0.89% | 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.