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 | C2 (5) | 25.891 | 5.987 | 14.515 | 90.00 | 122.05 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 25.384 | 5.873 | 14.408 | 90.00 | 121.87 | 90.00 | -1239.891 eV | 0.78% | Download CIF |
| MACE-OFF | C2 (5) | 24.982 | 5.945 | 14.246 | 90.00 | 122.67 | 90.00 | -135469.001 kJ/mol | 1.07% | Download CIF |
| UMA Best | C2 (5) | 25.901 | 5.990 | 14.523 | 90.00 | 122.07 | 90.00 | -1234.277 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 25.518 | 5.686 | 14.751 | 90.00 | 123.94 | 90.00 | -1239.980 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 24.869 | 6.023 | 14.144 | 90.00 | 122.85 | 90.00 | -135468.990 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | C2 (5) | 25.565 | 6.082 | 14.284 | 90.00 | 123.74 | 90.00 | -1234.336 eV | 0.90% | 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.