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) | 7.718 | 11.175 | 11.684 | 73.65 | 75.26 | 76.25 | - | - | Download CIF |
| MACE | P-1 (2) | 7.661 | 11.128 | 11.521 | 73.48 | 75.30 | 76.40 | -619.710 eV | 0.46% | Download CIF |
| MACE-OFF | P-1 (2) | 7.671 | 11.026 | 11.377 | 70.59 | 73.63 | 76.84 | -70396.189 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 7.729 | 11.186 | 11.695 | 73.61 | 75.16 | 76.24 | -617.905 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.913 | 10.630 | 11.220 | 75.61 | 77.01 | 76.74 | -619.735 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.918 | 10.705 | 11.191 | 71.91 | 74.98 | 77.07 | -70396.102 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.989 | 10.909 | 11.433 | 73.43 | 76.13 | 77.52 | -617.814 eV | 1.56% | 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.