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) | 7.048 | 9.656 | 14.923 | 76.95 | 81.34 | 88.74 | - | - | Download CIF |
| MACE | P-1 (2) | 6.874 | 9.528 | 14.632 | 76.01 | 78.00 | 88.22 | -646.466 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 6.926 | 9.295 | 14.715 | 76.05 | 79.98 | 88.29 | -74851.975 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 7.049 | 9.649 | 14.936 | 76.91 | 81.15 | 88.57 | -642.427 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.759 | 9.646 | 14.641 | 74.18 | 79.07 | 88.05 | -646.465 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.854 | 9.334 | 14.922 | 72.08 | 80.47 | 86.99 | -74851.978 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.994 | 9.620 | 14.951 | 75.25 | 81.10 | 87.83 | -642.433 eV | 0.48% | 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.