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 | P-1 (2) | 7.374 | 7.707 | 10.928 | 83.34 | 82.22 | 63.27 | - | - | Download CIF |
| MACE | P-1 (2) | 7.749 | 7.943 | 10.074 | 90.05 | 95.16 | 117.81 | -361.197 eV | 9.53% | Download CIF |
| MACE-OFF | P-1 (2) | 7.243 | 7.534 | 10.849 | 84.00 | 82.23 | 63.35 | -43481.616 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 7.364 | 7.721 | 10.998 | 83.73 | 82.37 | 63.15 | -359.794 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.654 | 7.661 | 10.137 | 83.40 | 86.56 | 66.38 | -361.204 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.584 | 7.615 | 10.394 | 86.30 | 82.95 | 60.89 | -43481.591 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.668 | 7.720 | 10.719 | 83.23 | 83.64 | 62.75 | -359.757 eV | 1.20% | 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.