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 | Pbcn (60) | 25.979 | 9.388 | 15.758 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 25.630 | 9.011 | 15.632 | 90.00 | 90.00 | 90.00 | -2461.723 eV | 1.03% | Download CIF |
| MACE-OFF | Pbcn (60) | 25.480 | 9.300 | 15.528 | 90.00 | 90.00 | 90.00 | -337758.539 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pbcn (60) | 25.810 | 9.288 | 15.651 | 90.00 | 90.00 | 90.00 | -2448.176 eV | 0.40% | Download CIF |
| GAFF+MACE | Pbcn (60) | 25.624 | 8.910 | 15.823 | 90.00 | 90.00 | 90.00 | -2461.652 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 25.453 | 9.098 | 15.748 | 90.00 | 90.00 | 90.00 | -337758.230 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Pbcn (60) | 26.037 | 8.939 | 16.087 | 90.00 | 90.00 | 90.00 | -2447.994 eV | 1.18% | 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.