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 | P212121 (19) | 5.724 | 14.849 | 23.123 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.628 | 14.784 | 22.823 | 90.00 | 90.00 | 90.00 | -1354.163 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 5.436 | 14.224 | 22.954 | 90.00 | 90.00 | 90.00 | -129091.591 kJ/mol | 1.66% | Download CIF |
| UMA Best | P212121 (19) | 5.700 | 14.521 | 23.128 | 90.00 | 90.00 | 90.00 | -1349.395 eV | 0.44% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.411 | 15.105 | 23.105 | 90.00 | 90.00 | 90.00 | -1353.835 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.469 | 14.294 | 23.159 | 90.00 | 90.00 | 90.00 | -129090.542 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.528 | 15.025 | 23.342 | 90.00 | 90.00 | 90.00 | -1348.764 eV | 0.93% | 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.