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 | P21/c (14) | 12.800 | 16.100 | 11.140 | 90.00 | 113.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.506 | 15.494 | 10.762 | 90.00 | 113.32 | 90.00 | -1401.523 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 12.700 | 15.277 | 10.895 | 90.00 | 113.31 | 90.00 | -152225.615 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 12.643 | 16.092 | 11.077 | 90.00 | 113.41 | 90.00 | -1393.036 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.693 | 15.223 | 10.810 | 90.00 | 114.39 | 90.00 | -1401.525 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.854 | 15.133 | 10.957 | 90.00 | 114.42 | 90.00 | -152225.593 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.868 | 15.611 | 11.114 | 90.00 | 114.47 | 90.00 | -1393.040 eV | 0.68% | 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.