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) | 9.454 | 10.684 | 12.421 | 96.08 | 108.97 | 105.06 | - | - | Download CIF |
| MACE | P-1 (2) | 9.142 | 10.657 | 12.567 | 95.04 | 109.13 | 108.59 | -765.089 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 9.229 | 10.518 | 12.192 | 96.47 | 107.16 | 105.26 | -81169.415 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 9.438 | 10.652 | 12.405 | 96.03 | 109.01 | 105.12 | -761.529 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.257 | 10.541 | 12.806 | 93.10 | 109.66 | 111.72 | -765.150 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.207 | 10.330 | 12.311 | 97.77 | 105.35 | 106.05 | -81169.427 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.437 | 10.471 | 12.578 | 96.55 | 107.81 | 106.34 | -761.482 eV | 0.84% | 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.