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) | 6.439 | 10.042 | 14.682 | 105.69 | 92.36 | 96.43 | - | - | Download CIF |
| MACE | P-1 (2) | 6.261 | 9.714 | 14.239 | 105.80 | 93.70 | 95.88 | -589.832 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 6.238 | 9.976 | 14.225 | 107.74 | 90.81 | 95.87 | -57532.700 kJ/mol | 1.53% | Download CIF |
| UMA Best | P-1 (2) | 6.389 | 9.990 | 14.551 | 105.74 | 92.53 | 96.34 | -589.296 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.303 | 9.997 | 14.020 | 70.99 | 85.33 | 86.68 | -589.503 eV | 5.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.269 | 10.036 | 13.894 | 72.12 | 87.24 | 86.21 | -57532.641 kJ/mol | 5.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.337 | 10.175 | 14.213 | 71.22 | 85.37 | 86.04 | -589.196 eV | 5.82% | 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.