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 | Pc (7) | 9.555 | 22.636 | 25.940 | 90.00 | 94.64 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 9.414 | 22.463 | 25.281 | 90.00 | 94.85 | 90.00 | -3523.707 eV | 0.82% | Download CIF |
| MACE-OFF | Pc (7) | 8.975 | 22.439 | 25.303 | 90.00 | 94.40 | 90.00 | -390554.430 kJ/mol | 1.59% | Download CIF |
| UMA Best | Pc (7) | 9.302 | 22.576 | 25.711 | 90.00 | 94.75 | 90.00 | -3520.335 eV | 0.64% | Download CIF |
| GAFF+MACE | Pc (7) | 9.337 | 22.344 | 25.300 | 90.00 | 95.02 | 90.00 | -3523.848 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.991 | 22.406 | 25.441 | 90.00 | 94.81 | 90.00 | -390554.444 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | Pc (7) | 9.257 | 22.461 | 25.795 | 90.00 | 94.85 | 90.00 | -3520.282 eV | 0.76% | 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.