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 | P31 (144) | 9.809 | 9.809 | 11.856 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P31 (144) | 9.678 | 9.678 | 11.643 | 90.00 | 90.00 | 120.00 | -675.843 eV | 0.75% | Download CIF |
| MACE-OFF | P31 (144) | 9.686 | 9.686 | 11.495 | 90.00 | 90.00 | 120.00 | -76484.289 kJ/mol | 0.92% | Download CIF |
| UMA Best | P31 (144) | 9.802 | 9.802 | 11.849 | 90.00 | 90.00 | 120.00 | -676.484 eV | 0.03% | Download CIF |
| GAFF+MACE | P31 (144) | 9.650 | 9.650 | 11.307 | 90.00 | 90.00 | 120.00 | -675.556 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P31 (144) | 9.751 | 9.751 | 11.080 | 90.00 | 90.00 | 120.00 | -76484.176 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P31 (144) | 9.827 | 9.827 | 11.279 | 90.00 | 90.00 | 120.00 | -676.131 eV | 0.87% | 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.