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) | 7.786 | 10.324 | 11.155 | 71.43 | 77.21 | 76.40 | - | - | Download CIF |
| MACE | P-1 (2) | 7.745 | 10.227 | 10.996 | 70.24 | 77.61 | 76.10 | -520.623 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 7.612 | 10.061 | 11.072 | 70.93 | 76.66 | 76.69 | -72406.017 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 7.791 | 10.324 | 11.160 | 71.42 | 77.21 | 76.41 | -518.600 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.906 | 9.794 | 11.220 | 69.47 | 78.37 | 74.01 | -520.616 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.705 | 9.850 | 11.322 | 69.99 | 75.64 | 74.72 | -72405.980 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.991 | 10.077 | 11.329 | 70.89 | 74.42 | 74.63 | -518.576 eV | 1.57% | 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.