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) | 7.646 | 8.405 | 12.931 | 84.27 | 73.02 | 89.01 | - | - | Download CIF |
| MACE | P-1 (2) | 7.492 | 8.339 | 12.564 | 95.24 | 105.82 | 91.38 | -532.232 eV | 5.21% | Download CIF |
| MACE-OFF | P-1 (2) | 7.554 | 8.311 | 12.737 | 84.61 | 72.97 | 88.39 | -59070.142 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 7.637 | 8.391 | 12.911 | 84.23 | 72.98 | 88.90 | -530.785 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.440 | 8.498 | 12.361 | 94.18 | 105.55 | 91.91 | -532.236 eV | 5.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.581 | 8.244 | 12.709 | 93.58 | 106.64 | 92.94 | -59070.130 kJ/mol | 5.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.677 | 8.345 | 12.838 | 94.11 | 106.94 | 92.27 | -530.768 eV | 4.66% | 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.