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 | Cc (9) | 5.819 | 16.610 | 14.843 | 90.00 | 96.14 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 5.967 | 16.255 | 14.297 | 90.00 | 97.19 | 90.00 | -907.340 eV | 1.49% | Download CIF |
| MACE-OFF | Cc (9) | 5.732 | 16.297 | 14.177 | 90.00 | 93.91 | 90.00 | -105994.155 kJ/mol | 1.52% | Download CIF |
| UMA | Cc (9) | 5.812 | 16.560 | 14.804 | 90.00 | 95.97 | 90.00 | -904.163 eV | 0.13% | Download CIF |
| GAFF+MACE | Cc (9) | 5.966 | 16.208 | 14.328 | 90.00 | 97.29 | 90.00 | -907.334 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 5.719 | 16.302 | 14.218 | 90.00 | 93.95 | 90.00 | -105994.150 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA Best | Cc (9) | 5.810 | 16.563 | 14.825 | 90.00 | 96.13 | 90.00 | -904.156 eV | 0.09% | 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.