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 | Pc (7) | 9.079 | 36.296 | 6.567 | 90.00 | 108.44 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 8.830 | 36.150 | 6.545 | 90.00 | 108.92 | 90.00 | -1388.397 eV | 0.63% | Download CIF |
| MACE-OFF | Pc (7) | 8.927 | 36.115 | 6.472 | 90.00 | 109.96 | 90.00 | -156089.727 kJ/mol | 0.74% | Download CIF |
| UMA Best | Pc (7) | 9.081 | 36.312 | 6.570 | 90.00 | 108.44 | 90.00 | -1381.179 eV | 0.02% | Download CIF |
| GAFF+MACE | Pc (7) | 8.768 | 36.330 | 6.583 | 90.00 | 109.36 | 90.00 | -1388.408 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.746 | 36.687 | 6.671 | 90.00 | 112.10 | 90.00 | -156089.539 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | Pc (7) | 8.942 | 36.942 | 6.746 | 90.00 | 110.90 | 90.00 | -1380.994 eV | 1.23% | 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.