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) | 8.729 | 10.095 | 11.923 | 106.86 | 94.57 | 105.17 | - | - | Download CIF |
| MACE | P-1 (2) | 8.601 | 9.899 | 11.731 | 106.56 | 95.24 | 104.62 | -639.262 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 8.486 | 9.797 | 11.648 | 107.53 | 93.65 | 105.42 | -71818.115 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 8.710 | 10.087 | 11.895 | 106.95 | 94.46 | 105.23 | -636.399 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.535 | 9.849 | 11.769 | 106.76 | 94.89 | 104.96 | -639.255 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.421 | 9.734 | 11.807 | 108.29 | 93.15 | 106.38 | -71818.120 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.605 | 10.007 | 11.955 | 107.63 | 93.85 | 105.69 | -636.402 eV | 0.61% | 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.