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) | 7.091 | 10.557 | 11.143 | 98.55 | 107.49 | 97.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.023 | 10.413 | 10.440 | 95.90 | 102.65 | 99.61 | -531.491 eV | 2.36% | Download CIF |
| MACE-OFF | P-1 (2) | 6.850 | 10.335 | 10.918 | 99.28 | 106.69 | 96.17 | -65006.867 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 7.094 | 10.569 | 11.152 | 98.54 | 107.47 | 97.18 | -530.960 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.570 | 9.863 | 10.415 | 95.32 | 99.62 | 101.74 | -531.223 eV | 4.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.037 | 10.209 | 10.459 | 95.42 | 103.02 | 98.24 | -65006.714 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.484 | 10.388 | 10.797 | 94.89 | 105.24 | 99.36 | -530.848 eV | 2.46% | 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.