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 | C2/c (15) | 16.149 | 6.593 | 15.775 | 90.00 | 94.01 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.954 | 6.461 | 16.153 | 90.00 | 105.12 | 90.00 | -1125.849 eV | 1.96% | Download CIF |
| MACE-OFF | C2/c (15) | 16.072 | 6.506 | 15.421 | 90.00 | 93.39 | 90.00 | -172947.731 kJ/mol | 0.73% | Download CIF |
| UMA Best | C2/c (15) | 16.257 | 6.650 | 15.872 | 90.00 | 93.97 | 90.00 | -1119.659 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.937 | 6.488 | 16.032 | 90.00 | 105.76 | 90.00 | -1125.991 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.839 | 6.552 | 15.901 | 90.00 | 106.24 | 90.00 | -172947.700 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.267 | 6.732 | 16.129 | 90.00 | 103.87 | 90.00 | -1119.356 eV | 1.76% | 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.