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) | 7.793 | 8.158 | 12.788 | 84.73 | 83.82 | 73.58 | - | - | Download CIF |
| MACE | P-1 (2) | 7.758 | 8.118 | 12.528 | 86.18 | 83.07 | 74.38 | -545.500 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 7.531 | 8.053 | 12.562 | 84.93 | 83.54 | 73.49 | -61158.826 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 7.729 | 8.146 | 12.756 | 85.03 | 83.74 | 73.65 | -543.416 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.754 | 8.110 | 12.457 | 86.66 | 82.61 | 75.27 | -545.508 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.239 | 8.099 | 12.934 | 87.20 | 86.02 | 72.89 | -61158.798 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.398 | 8.223 | 13.019 | 87.33 | 86.86 | 73.01 | -543.394 eV | 1.85% | 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.