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) | 7.314 | 10.283 | 12.362 | 110.70 | 93.51 | 103.52 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.314 | 10.283 | 12.362 | 110.70 | 93.51 | 103.52 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.108 | 10.032 | 12.290 | 108.81 | 94.26 | 100.81 | -107543.677 kJ/mol | 1.47% | Download CIF |
| UMA | P-1 (2) | 7.466 | 10.563 | 12.659 | 110.73 | 93.85 | 103.75 | -502.915 eV | 1.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.692 | 10.040 | 12.490 | 103.73 | 96.81 | 105.58 | -503.756 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.998 | 10.219 | 12.301 | 107.37 | 92.08 | 99.96 | -107543.722 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.461 | 10.410 | 12.614 | 106.52 | 93.14 | 103.35 | -502.764 eV | 1.32% | 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.