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) | 7.182 | 8.027 | 19.323 | 97.23 | 93.51 | 116.42 | - | - | Download CIF |
| MACE | P-1 (2) | 7.151 | 8.001 | 18.973 | 78.96 | 89.17 | 64.09 | -683.084 eV | 7.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.160 | 7.998 | 19.200 | 97.23 | 93.56 | 116.46 | -77841.756 kJ/mol | 0.23% | Download CIF |
| UMA Best | P-1 (2) | 7.205 | 8.043 | 19.368 | 97.32 | 93.52 | 116.44 | -679.543 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.186 | 7.889 | 18.436 | 82.20 | 82.91 | 66.79 | -683.104 eV | 8.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.285 | 7.478 | 18.568 | 81.84 | 87.87 | 67.57 | -77841.822 kJ/mol | 8.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.337 | 7.819 | 19.081 | 80.97 | 85.97 | 65.29 | -679.531 eV | 7.94% | 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.