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) | 9.907 | 10.048 | 14.233 | 87.52 | 87.02 | 80.75 | - | - | Download CIF |
| MACE | P-1 (2) | 9.776 | 9.975 | 14.014 | 87.93 | 87.34 | 80.86 | -907.267 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 9.660 | 9.797 | 13.999 | 88.30 | 85.73 | 81.11 | -105993.735 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 9.883 | 10.025 | 14.193 | 87.56 | 87.04 | 80.74 | -904.016 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.697 | 10.018 | 13.987 | 88.00 | 87.65 | 80.89 | -907.256 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.608 | 9.839 | 13.976 | 88.28 | 85.69 | 81.39 | -105993.729 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.875 | 10.023 | 14.175 | 87.53 | 87.03 | 80.76 | -904.017 eV | 0.17% | 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.