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) | 5.352 | 10.897 | 12.454 | 102.33 | 97.14 | 104.17 | - | - | Download CIF |
| MACE | P-1 (2) | 5.470 | 10.450 | 11.948 | 99.94 | 97.95 | 103.17 | -462.312 eV | 2.12% | Download CIF |
| MACE-OFF | P-1 (2) | 5.343 | 10.554 | 11.898 | 98.13 | 99.64 | 103.88 | -52864.733 kJ/mol | 1.94% | Download CIF |
| UMA Best | P-1 (2) | 5.355 | 10.907 | 12.466 | 102.28 | 97.17 | 104.16 | -461.191 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.722 | 10.018 | 11.762 | 97.93 | 95.78 | 104.77 | -462.352 eV | 4.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.356 | 10.416 | 11.902 | 97.81 | 99.96 | 102.62 | -52864.731 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.291 | 10.806 | 12.498 | 101.68 | 97.56 | 102.72 | -461.196 eV | 0.62% | 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.