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) | 7.558 | 14.126 | 8.847 | 90.00 | 100.19 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.757 | 13.937 | 8.831 | 90.00 | 101.15 | 90.00 | -651.319 eV | 0.78% | Download CIF |
| MACE-OFF | Pc (7) | 7.499 | 14.023 | 8.535 | 90.00 | 100.61 | 90.00 | -72834.668 kJ/mol | 0.88% | Download CIF |
| UMA Best | Pc (7) | 7.563 | 14.139 | 8.852 | 90.00 | 100.17 | 90.00 | -650.367 eV | 0.04% | Download CIF |
| GAFF+MACE | Pc (7) | 7.671 | 14.291 | 8.834 | 90.00 | 101.20 | 90.00 | -651.077 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.336 | 14.297 | 8.702 | 90.00 | 99.83 | 90.00 | -72834.531 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pc (7) | 7.534 | 14.333 | 8.882 | 90.00 | 100.21 | 90.00 | -650.298 eV | 0.36% | 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.