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 | P1 (1) | 5.392 | 7.657 | 10.078 | 90.53 | 98.29 | 106.12 | - | - | Download CIF |
| MACE | P1 (1) | 5.206 | 7.388 | 9.892 | 89.95 | 79.65 | 72.02 | -256.751 eV | 6.40% | Download CIF |
| MACE-OFF | P1 (1) | 5.142 | 7.600 | 9.926 | 89.90 | 81.10 | 72.13 | -28645.301 kJ/mol | 5.94% | Download CIF |
| UMA Best | P1 (1) | 5.373 | 7.627 | 10.050 | 90.26 | 98.87 | 107.02 | -255.685 eV | 0.33% | Download CIF |
| GAFF+MACE | P1 (1) | 5.204 | 7.350 | 9.902 | 89.81 | 78.04 | 72.53 | -256.754 eV | 6.59% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.108 | 7.566 | 9.953 | 89.30 | 80.33 | 72.66 | -28645.302 kJ/mol | 6.16% | Download CIF |
| GAFF+UMA | P1 (1) | 5.250 | 7.609 | 10.077 | 89.35 | 80.43 | 73.07 | -255.680 eV | 5.37% | 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.