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) | 7.672 | 10.226 | 11.975 | 100.08 | 105.11 | 111.50 | - | - | Download CIF |
| MACE | P-1 (2) | 7.588 | 9.738 | 11.830 | 98.75 | 104.42 | 112.29 | -535.401 eV | 1.44% | Download CIF |
| MACE-OFF | P-1 (2) | 7.567 | 9.955 | 11.760 | 98.23 | 105.81 | 112.16 | -61376.947 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 7.632 | 10.172 | 11.931 | 99.58 | 105.28 | 111.55 | -532.797 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.547 | 9.503 | 12.022 | 97.16 | 104.45 | 112.17 | -535.412 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.542 | 9.585 | 11.867 | 96.01 | 105.60 | 111.83 | -61376.971 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.628 | 9.772 | 12.084 | 97.20 | 104.50 | 111.40 | -532.776 eV | 1.32% | 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.