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) | 8.109 | 12.337 | 16.698 | 86.58 | 77.53 | 86.70 | - | - | Download CIF |
| MACE | P-1 (2) | 8.159 | 12.347 | 16.843 | 86.99 | 76.81 | 87.05 | -1118.557 eV | 0.40% | Download CIF |
| MACE-OFF | P-1 (2) | 7.907 | 12.379 | 16.352 | 86.95 | 77.21 | 87.38 | -122444.767 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 8.112 | 12.344 | 16.704 | 86.57 | 77.54 | 86.68 | -1114.522 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.915 | 12.422 | 17.361 | 87.61 | 77.16 | 88.26 | -1118.656 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.607 | 12.524 | 16.774 | 88.31 | 77.30 | 87.76 | -122444.722 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.864 | 12.562 | 16.912 | 88.09 | 77.72 | 87.21 | -1114.369 eV | 1.23% | 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.