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) | 6.778 | 10.139 | 18.013 | 79.61 | 79.33 | 82.32 | - | - | Download CIF |
| MACE | P-1 (2) | 6.646 | 9.988 | 17.712 | 80.10 | 80.24 | 82.85 | -759.848 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 6.653 | 9.886 | 17.441 | 95.62 | 100.49 | 98.72 | -85285.728 kJ/mol | 6.21% | Download CIF |
| UMA Best | P-1 (2) | 6.778 | 10.140 | 18.011 | 79.62 | 79.33 | 82.30 | -756.576 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.512 | 9.950 | 17.751 | 80.40 | 81.16 | 82.84 | -759.857 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.616 | 9.885 | 17.457 | 80.59 | 79.32 | 81.62 | -85285.708 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.768 | 10.126 | 17.995 | 79.56 | 79.36 | 82.29 | -756.552 eV | 0.07% | 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.