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 (4) | 7.958 | 6.820 | 14.733 | 90.00 | 101.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.010 | 6.785 | 14.613 | 90.00 | 100.96 | 90.00 | -521.900 eV | 0.34% | Download CIF |
| MACE-OFF | P21 (4) | 7.934 | 6.794 | 14.567 | 90.00 | 101.34 | 90.00 | -62901.477 kJ/mol | 0.32% | Download CIF |
| UMA Best | P21 (4) | 8.017 | 6.846 | 14.739 | 90.00 | 100.88 | 90.00 | -520.809 eV | 0.21% | Download CIF |
| GAFF+MACE | P21 (4) | 8.263 | 6.707 | 14.515 | 90.00 | 101.96 | 90.00 | -521.909 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.952 | 6.822 | 14.498 | 90.00 | 102.87 | 90.00 | -62901.474 kJ/mol | 0.44% | Download CIF |
| GAFF+UMA | P21 (4) | 8.120 | 6.874 | 14.678 | 90.00 | 100.97 | 90.00 | -520.794 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.