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 | Pc (7) | 3.707 | 6.396 | 15.405 | 90.00 | 95.06 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 3.862 | 6.231 | 15.388 | 90.00 | 93.00 | 90.00 | -250.235 eV | 1.34% | Download CIF |
| MACE-OFF Best | Pc (7) | 3.684 | 6.380 | 15.227 | 90.00 | 95.04 | 90.00 | -31889.964 kJ/mol | 0.34% | Download CIF |
| UMA | Pc (7) | 3.873 | 6.318 | 15.593 | 90.00 | 95.22 | 90.00 | -249.989 eV | 1.17% | Download CIF |
| GAFF+MACE | Pc (7) | 4.196 | 5.968 | 15.241 | 90.00 | 96.87 | 90.00 | -250.218 eV | 3.66% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.151 | 6.065 | 15.081 | 90.00 | 105.52 | 90.00 | -31889.925 kJ/mol | 4.18% | Download CIF |
| GAFF+UMA | Pc (7) | 4.283 | 6.105 | 15.015 | 90.00 | 103.57 | 90.00 | -249.995 eV | 4.56% | 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.