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) | 7.136 | 7.816 | 17.339 | 93.00 | 100.84 | 104.69 | - | - | Download CIF |
| MACE | P-1 (2) | 6.886 | 7.864 | 17.325 | 93.00 | 99.43 | 105.16 | -629.603 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.027 | 7.635 | 17.046 | 93.49 | 100.69 | 104.95 | -67515.391 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 7.128 | 7.812 | 17.331 | 92.95 | 100.86 | 104.80 | -626.670 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.826 | 7.929 | 17.388 | 92.87 | 99.92 | 106.01 | -629.577 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.044 | 7.665 | 16.973 | 94.00 | 101.10 | 105.26 | -67515.401 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.088 | 7.810 | 17.351 | 93.05 | 101.22 | 106.02 | -626.678 eV | 0.30% | 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.