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) | 5.383 | 9.701 | 12.074 | 69.31 | 79.84 | 88.13 | - | - | Download CIF |
| MACE | P-1 (2) | 5.254 | 9.583 | 11.897 | 111.80 | 98.24 | 90.77 | -384.717 eV | 6.73% | Download CIF |
| MACE-OFF | P-1 (2) | 5.079 | 9.331 | 11.755 | 109.29 | 98.59 | 90.56 | -45631.240 kJ/mol | 7.68% | Download CIF |
| UMA Best | P-1 (2) | 5.385 | 9.709 | 12.086 | 69.35 | 79.89 | 88.20 | -382.864 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.106 | 9.584 | 12.146 | 112.29 | 97.79 | 92.61 | -384.719 eV | 7.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.019 | 9.186 | 11.956 | 109.24 | 98.80 | 91.40 | -45631.244 kJ/mol | 7.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.154 | 9.626 | 12.506 | 110.99 | 98.87 | 92.61 | -382.841 eV | 7.47% | 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.