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) | 6.517 | 9.323 | 10.203 | 92.06 | 105.57 | 93.48 | - | - | Download CIF |
| MACE | P-1 (2) | 6.422 | 9.021 | 9.828 | 88.62 | 73.27 | 85.01 | -414.511 eV | 5.49% | Download CIF |
| MACE-OFF | P-1 (2) | 6.355 | 9.050 | 10.120 | 93.99 | 101.96 | 91.15 | -61247.225 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 6.549 | 9.373 | 10.249 | 92.13 | 105.62 | 93.42 | -414.250 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.384 | 9.371 | 9.787 | 83.49 | 76.47 | 81.05 | -414.287 eV | 5.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.541 | 9.243 | 10.083 | 82.79 | 76.08 | 84.11 | -61246.993 kJ/mol | 4.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.627 | 9.611 | 10.122 | 82.83 | 75.15 | 83.12 | -414.162 eV | 5.56% | 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.