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 | P1 (1) | 7.253 | 10.751 | 14.661 | 84.98 | 76.74 | 72.68 | - | - | Download CIF |
| MACE | P1 (1) | 6.933 | 10.432 | 14.541 | 86.70 | 77.40 | 72.90 | -686.964 eV | 1.61% | Download CIF |
| MACE-OFF | P1 (1) | 7.015 | 10.274 | 14.271 | 84.51 | 76.95 | 72.71 | -65976.370 kJ/mol | 1.79% | Download CIF |
| UMA Best | P1 (1) | 7.256 | 10.751 | 14.666 | 84.95 | 76.74 | 72.68 | -683.228 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 6.879 | 10.352 | 14.565 | 86.86 | 78.17 | 73.64 | -686.927 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.956 | 10.364 | 14.136 | 81.64 | 77.71 | 73.90 | -65976.366 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P1 (1) | 7.122 | 10.596 | 14.474 | 81.72 | 77.90 | 74.12 | -683.187 eV | 1.30% | 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.