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) | 10.405 | 12.256 | 12.480 | 95.76 | 110.59 | 110.53 | - | - | Download CIF |
| MACE | P-1 (2) | 10.224 | 11.937 | 12.227 | 99.71 | 110.50 | 108.04 | -898.000 eV | 1.66% | Download CIF |
| MACE-OFF | P-1 (2) | 10.162 | 12.043 | 12.166 | 96.41 | 110.49 | 110.06 | -102940.654 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 10.412 | 12.266 | 12.488 | 95.78 | 110.58 | 110.51 | -893.579 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.679 | 11.628 | 12.471 | 97.22 | 115.30 | 111.46 | -898.396 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.232 | 12.112 | 12.179 | 94.59 | 113.08 | 110.69 | -102940.627 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.544 | 12.524 | 12.540 | 94.25 | 111.88 | 114.04 | -893.480 eV | 1.25% | 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.