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) | 3.772 | 6.322 | 12.692 | 79.32 | 88.20 | 88.44 | - | - | Download CIF |
| MACE | P-1 (2) | 3.760 | 6.285 | 12.648 | 79.33 | 88.38 | 88.86 | -209.086 eV | 0.27% | Download CIF |
| MACE-OFF | P-1 (2) | 3.647 | 6.207 | 12.635 | 79.35 | 87.82 | 84.99 | -25868.566 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 3.776 | 6.330 | 12.725 | 79.37 | 88.24 | 88.35 | -208.180 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.855 | 5.958 | 12.946 | 100.66 | 90.35 | 91.16 | -209.074 eV | 4.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.756 | 5.924 | 12.867 | 80.08 | 88.47 | 84.54 | -25868.545 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.836 | 5.929 | 12.897 | 79.15 | 89.22 | 86.49 | -208.176 eV | 1.88% | 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.