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) | 9.211 | 11.475 | 12.505 | 104.04 | 100.05 | 107.16 | - | - | Download CIF |
| MACE | P-1 (2) | 9.143 | 11.354 | 12.415 | 104.26 | 100.26 | 106.87 | -783.705 eV | 0.49% | Download CIF |
| MACE-OFF | P-1 (2) | 8.889 | 11.364 | 12.436 | 104.10 | 100.59 | 108.52 | -84390.401 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 9.145 | 11.456 | 12.495 | 103.95 | 100.13 | 107.24 | -782.019 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.688 | 11.026 | 12.252 | 104.68 | 98.00 | 107.99 | -783.658 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.237 | 11.129 | 12.322 | 104.46 | 98.38 | 109.87 | -84390.331 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.450 | 11.291 | 12.406 | 104.38 | 97.19 | 109.84 | -781.937 eV | 1.38% | 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.