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) | 5.810 | 8.288 | 13.119 | 89.31 | 82.69 | 85.32 | - | - | Download CIF |
| MACE | P-1 (2) | 5.500 | 8.273 | 13.899 | 88.48 | 79.03 | 84.03 | -417.043 eV | 2.45% | Download CIF |
| MACE-OFF | P-1 (2) | 5.778 | 8.168 | 13.034 | 89.35 | 83.57 | 85.70 | -57845.444 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 5.834 | 8.320 | 13.169 | 89.31 | 83.08 | 85.42 | -416.352 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.552 | 8.906 | 11.712 | 68.93 | 80.83 | 69.21 | -417.453 eV | 8.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.065 | 9.043 | 11.068 | 100.35 | 99.76 | 112.46 | -57845.295 kJ/mol | 12.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.185 | 9.297 | 11.307 | 74.31 | 80.01 | 68.64 | -416.148 eV | 11.46% | 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.