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) | 4.633 | 6.130 | 20.997 | 90.00 | 92.60 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.697 | 6.266 | 20.252 | 90.00 | 94.53 | 90.00 | -406.936 eV | 1.37% | Download CIF |
| MACE-OFF | Pc (7) | 4.617 | 6.122 | 20.733 | 90.00 | 91.85 | 90.00 | -48574.695 kJ/mol | 0.36% | Download CIF |
| UMA Best | Pc (7) | 4.638 | 6.141 | 21.026 | 90.00 | 92.57 | 90.00 | -404.993 eV | 0.07% | Download CIF |
| GAFF+MACE | Pc (7) | 4.715 | 6.228 | 20.300 | 90.00 | 95.69 | 90.00 | -406.911 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.609 | 6.208 | 20.456 | 90.00 | 91.05 | 90.00 | -48574.697 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Pc (7) | 4.654 | 6.235 | 20.787 | 90.00 | 92.35 | 90.00 | -404.981 eV | 0.55% | 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.