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) | 5.281 | 8.737 | 12.984 | 80.47 | 81.43 | 83.88 | - | - | Download CIF |
| MACE | P-1 (2) | 5.304 | 9.732 | 11.969 | 102.56 | 100.25 | 99.33 | -405.351 eV | 8.49% | Download CIF |
| MACE-OFF | P-1 (2) | 5.154 | 8.478 | 12.959 | 80.17 | 80.32 | 85.08 | -51742.966 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 5.289 | 8.745 | 13.000 | 80.47 | 81.38 | 83.92 | -404.169 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.314 | 9.733 | 11.895 | 102.24 | 100.31 | 99.40 | -405.350 eV | 8.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.156 | 8.508 | 12.952 | 79.97 | 79.93 | 85.07 | -51742.968 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.344 | 8.805 | 12.870 | 79.21 | 80.32 | 83.06 | -404.161 eV | 0.77% | 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.