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) | 9.042 | 11.802 | 12.701 | 67.32 | 89.63 | 89.92 | - | - | Download CIF |
| MACE | P-1 (2) | 9.442 | 11.608 | 12.685 | 111.62 | 91.32 | 90.28 | -884.913 eV | 5.32% | Download CIF |
| MACE-OFF | P-1 (2) | 8.898 | 11.718 | 12.516 | 67.57 | 89.37 | 89.98 | -105451.727 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 9.081 | 11.834 | 12.721 | 67.37 | 89.62 | 89.89 | -882.645 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.435 | 11.633 | 12.682 | 111.81 | 90.80 | 90.52 | -884.903 eV | 5.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.671 | 11.958 | 12.413 | 68.42 | 88.95 | 89.01 | -105451.739 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.778 | 12.169 | 12.745 | 67.88 | 87.78 | 88.86 | -882.610 eV | 1.38% | 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.