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) | 10.154 | 10.301 | 10.672 | 61.47 | 86.24 | 77.00 | - | - | Download CIF |
| MACE | P-1 (2) | 10.012 | 10.126 | 10.503 | 61.75 | 86.03 | 76.81 | -658.406 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 9.634 | 10.119 | 10.318 | 61.30 | 86.44 | 77.38 | -64685.672 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 10.084 | 10.235 | 10.598 | 61.54 | 86.29 | 77.01 | -655.016 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.910 | 10.087 | 10.397 | 62.78 | 87.17 | 77.53 | -658.388 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.569 | 10.119 | 10.246 | 61.97 | 87.15 | 78.28 | -64685.665 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.973 | 10.221 | 10.474 | 62.16 | 87.62 | 77.94 | -655.008 eV | 1.01% | 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.