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 | P21/c (14) | 11.261 | 10.618 | 8.277 | 90.00 | 95.41 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.261 | 10.618 | 8.277 | 90.00 | 95.41 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.188 | 10.819 | 8.055 | 90.00 | 90.28 | 90.00 | -108193.256 kJ/mol | 1.35% | Download CIF |
| UMA | P21/c (14) | 11.380 | 10.804 | 8.348 | 90.00 | 95.52 | 90.00 | -586.501 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.261 | 10.618 | 8.277 | 90.00 | 95.41 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.845 | 10.092 | 8.306 | 90.00 | 98.14 | 90.00 | -108193.212 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.404 | 10.629 | 8.551 | 90.00 | 96.58 | 90.00 | -586.456 eV | 0.89% | 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.