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) | 8.053 | 8.140 | 13.025 | 84.23 | 85.46 | 75.01 | - | - | Download CIF |
| MACE | P-1 (2) | 7.961 | 8.022 | 12.915 | 84.78 | 83.70 | 75.03 | -534.520 eV | 0.79% | Download CIF |
| MACE-OFF | P-1 (2) | 7.913 | 7.961 | 12.706 | 85.35 | 85.06 | 74.79 | -59370.292 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 8.051 | 8.142 | 13.024 | 84.25 | 85.45 | 75.04 | -532.587 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.012 | 8.097 | 12.591 | 86.79 | 81.37 | 74.38 | -534.458 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.972 | 8.019 | 12.476 | 87.57 | 83.05 | 73.70 | -59370.187 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.072 | 8.142 | 12.717 | 86.36 | 83.40 | 74.12 | -532.480 eV | 0.91% | 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.