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 | P-1 (2) | 8.682 | 10.021 | 12.982 | 109.18 | 97.31 | 99.85 | - | - | Download CIF |
| MACE | P-1 (2) | 8.604 | 9.827 | 12.755 | 108.65 | 97.76 | 99.58 | -695.730 eV | 0.88% | Download CIF |
| MACE-OFF | P-1 (2) | 8.497 | 9.674 | 12.643 | 109.77 | 95.71 | 100.46 | -78047.088 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 8.640 | 9.961 | 12.932 | 109.28 | 97.18 | 99.92 | -692.442 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.706 | 9.718 | 12.649 | 108.89 | 97.80 | 99.87 | -695.730 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.499 | 9.713 | 12.670 | 110.32 | 93.66 | 101.20 | -78047.030 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.655 | 9.859 | 12.884 | 110.01 | 94.97 | 100.90 | -692.402 eV | 0.84% | 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.