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) | 9.396 | 17.959 | 18.690 | 79.90 | 83.61 | 86.12 | - | - | Download CIF |
| MACE | P-1 (2) | 9.332 | 17.672 | 18.536 | 79.30 | 82.70 | 88.43 | -2065.455 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 9.233 | 17.717 | 18.414 | 79.05 | 83.65 | 86.21 | -198708.645 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 9.398 | 17.966 | 18.692 | 79.88 | 83.61 | 86.13 | -2057.302 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.332 | 17.632 | 18.575 | 79.34 | 82.57 | 88.36 | -2065.453 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.224 | 17.701 | 18.451 | 79.05 | 83.58 | 86.05 | -198708.650 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.403 | 17.871 | 18.619 | 79.36 | 83.64 | 86.19 | -2057.333 eV | 0.22% | 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.