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) | 12.636 | 13.840 | 16.324 | 77.26 | 85.97 | 74.07 | - | - | Download CIF |
| MACE | P-1 (2) | 12.394 | 13.423 | 16.083 | 77.08 | 86.79 | 73.65 | -1768.960 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 12.494 | 13.302 | 15.889 | 78.82 | 86.58 | 73.36 | -193080.258 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 12.531 | 13.741 | 16.309 | 77.46 | 86.04 | 73.92 | -1761.732 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.603 | 13.295 | 15.861 | 77.81 | 86.22 | 73.03 | -1768.977 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.553 | 13.249 | 15.831 | 78.53 | 86.31 | 73.46 | -193080.295 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.674 | 13.442 | 16.051 | 77.63 | 84.89 | 73.39 | -1761.645 eV | 1.01% | 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.