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) | 8.292 | 11.639 | 12.066 | 64.65 | 88.22 | 74.29 | - | - | Download CIF |
| MACE | P-1 (2) | 8.146 | 11.323 | 11.834 | 65.73 | 89.82 | 75.70 | -652.775 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 8.109 | 11.435 | 11.626 | 64.55 | 88.14 | 74.25 | -79595.142 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 8.292 | 11.626 | 12.050 | 64.71 | 88.22 | 74.30 | -649.585 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.475 | 11.343 | 11.691 | 118.07 | 104.65 | 94.29 | -652.931 eV | 9.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.180 | 11.291 | 11.670 | 64.44 | 72.29 | 85.49 | -79595.142 kJ/mol | 3.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.385 | 11.581 | 11.828 | 64.91 | 72.47 | 86.29 | -649.567 eV | 3.19% | 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.