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) | 9.138 | 23.089 | 8.421 | 90.00 | 95.32 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 8.867 | 22.875 | 8.266 | 90.00 | 97.51 | 90.00 | -1150.759 eV | 1.16% | Download CIF |
| MACE-OFF | Cc (9) | 8.943 | 22.482 | 8.306 | 90.00 | 95.98 | 90.00 | -116839.118 kJ/mol | 1.09% | Download CIF |
| UMA Best | Cc (9) | 9.138 | 23.094 | 8.424 | 90.00 | 95.32 | 90.00 | -1148.091 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 8.970 | 22.452 | 8.488 | 90.00 | 97.85 | 90.00 | -1150.548 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.042 | 22.160 | 8.430 | 90.00 | 97.13 | 90.00 | -116839.074 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Cc (9) | 9.200 | 22.436 | 8.515 | 90.00 | 97.14 | 90.00 | -1147.979 eV | 0.94% | 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.