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) | 10.976 | 11.368 | 11.446 | 90.08 | 116.40 | 101.34 | - | - | Download CIF |
| MACE | P-1 (2) | 10.840 | 11.074 | 11.276 | 89.52 | 78.59 | 65.69 | -838.254 eV | 7.74% | Download CIF |
| MACE-OFF | P-1 (2) | 10.804 | 11.078 | 11.265 | 89.73 | 78.22 | 63.82 | -92799.366 kJ/mol | 7.99% | Download CIF |
| UMA | P-1 (2) | 10.981 | 11.390 | 11.398 | 89.77 | 63.66 | 78.53 | -835.552 eV | 7.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.027 | 11.063 | 11.309 | 91.54 | 101.49 | 115.17 | -838.263 eV | 3.52% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 10.765 | 11.296 | 11.364 | 91.99 | 117.05 | 101.54 | -92799.262 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.855 | 11.425 | 11.660 | 92.51 | 116.79 | 101.28 | -835.447 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.