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) | 9.312 | 22.484 | 26.268 | 90.00 | 92.47 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 9.327 | 22.175 | 25.477 | 90.00 | 92.76 | 90.00 | -3524.739 eV | 0.78% | Download CIF |
| MACE-OFF | Pc (7) | 8.868 | 22.473 | 25.811 | 90.00 | 92.10 | 90.00 | -390554.601 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pc (7) | 9.196 | 22.548 | 26.228 | 90.00 | 92.43 | 90.00 | -3520.415 eV | 0.29% | Download CIF |
| GAFF+MACE | Pc (7) | 9.192 | 22.263 | 25.816 | 90.00 | 92.60 | 90.00 | -3523.675 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.767 | 22.314 | 26.113 | 90.00 | 92.18 | 90.00 | -390554.608 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Pc (7) | 9.058 | 22.372 | 26.534 | 90.00 | 92.42 | 90.00 | -3520.239 eV | 0.71% | 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.