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) | 7.688 | 13.293 | 31.112 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.548 | 13.026 | 31.192 | 90.00 | 90.00 | 90.00 | -2026.157 eV | 0.68% | Download CIF |
| MACE-OFF | P212121 (19) | 7.528 | 13.113 | 30.600 | 90.00 | 90.00 | 90.00 | -239719.500 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 7.690 | 13.296 | 31.119 | 90.00 | 90.00 | 90.00 | -2017.200 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.939 | 11.965 | 32.175 | 90.00 | 90.00 | 90.00 | -2026.313 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.274 | 11.599 | 31.394 | 90.00 | 90.00 | 90.00 | -239719.095 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.332 | 11.896 | 31.372 | 90.00 | 90.00 | 90.00 | -2016.672 eV | 3.29% | 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.