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) | 9.508 | 24.453 | 11.647 | 90.00 | 119.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.529 | 23.938 | 11.577 | 90.00 | 120.21 | 90.00 | -1609.854 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 9.380 | 23.929 | 11.302 | 90.00 | 120.57 | 90.00 | -172098.638 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 9.522 | 24.438 | 11.557 | 90.00 | 120.62 | 90.00 | -1606.908 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.670 | 23.487 | 11.643 | 90.00 | 120.91 | 90.00 | -1609.885 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.593 | 23.690 | 11.429 | 90.00 | 121.50 | 90.00 | -172098.514 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.635 | 24.018 | 11.671 | 90.00 | 120.92 | 90.00 | -1606.828 eV | 0.66% | 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.