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) | 6.791 | 10.204 | 12.185 | 113.20 | 98.97 | 95.53 | - | - | Download CIF |
| MACE | P-1 (2) | 6.741 | 10.277 | 12.055 | 113.10 | 100.76 | 94.70 | -508.161 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 6.675 | 10.022 | 11.724 | 111.96 | 97.12 | 97.86 | -52972.319 kJ/mol | 1.71% | Download CIF |
| UMA Best | P-1 (2) | 6.814 | 10.190 | 12.111 | 112.73 | 98.71 | 96.18 | -505.659 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.853 | 10.522 | 11.597 | 113.52 | 101.19 | 92.46 | -508.192 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.658 | 10.141 | 11.584 | 113.72 | 94.70 | 97.84 | -52972.299 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.827 | 10.232 | 11.865 | 113.86 | 96.76 | 96.09 | -505.607 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.