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) | 11.757 | 12.192 | 21.542 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 11.757 | 12.192 | 21.542 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 11.390 | 12.063 | 21.323 | 90.00 | 90.00 | 90.00 | -382740.818 kJ/mol | 0.87% | Download CIF |
| UMA | P212121 (19) | 11.887 | 12.231 | 21.644 | 90.00 | 90.00 | 90.00 | -1823.480 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.722 | 12.146 | 20.129 | 90.00 | 90.00 | 90.00 | -1830.049 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.277 | 12.126 | 21.335 | 90.00 | 90.00 | 90.00 | -382740.738 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.978 | 12.171 | 21.477 | 90.00 | 90.00 | 90.00 | -1823.572 eV | 0.39% | 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.