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) | 9.412 | 10.893 | 18.700 | 101.63 | 91.75 | 90.35 | - | - | Download CIF |
| MACE | P-1 (2) | 9.304 | 10.296 | 19.684 | 96.13 | 90.09 | 90.83 | -1258.163 eV | 2.69% | Download CIF |
| MACE-OFF | P-1 (2) | 9.259 | 10.728 | 18.388 | 101.93 | 91.36 | 90.25 | -132882.617 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 9.417 | 10.895 | 18.706 | 101.63 | 91.75 | 90.35 | -1254.100 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.695 | 10.792 | 18.136 | 104.59 | 92.06 | 90.10 | -1256.948 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.428 | 10.844 | 17.909 | 105.10 | 91.70 | 90.31 | -132882.425 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.723 | 11.066 | 18.107 | 104.76 | 91.98 | 90.47 | -1253.834 eV | 1.67% | 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.