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) | 8.947 | 10.286 | 14.957 | 70.26 | 79.29 | 69.19 | - | - | Download CIF |
| MACE | P-1 (2) | 8.862 | 10.122 | 14.032 | 70.75 | 78.57 | 69.23 | -798.374 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 8.729 | 10.162 | 14.368 | 69.50 | 79.04 | 69.01 | -86567.011 kJ/mol | 1.37% | Download CIF |
| UMA | P-1 (2) | 8.877 | 10.210 | 14.726 | 69.78 | 79.49 | 69.19 | -794.130 eV | 0.58% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.838 | 10.112 | 14.148 | 70.17 | 79.49 | 68.96 | -798.361 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.732 | 10.123 | 14.387 | 69.61 | 79.06 | 68.32 | -86567.026 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 8.886 | 10.232 | 14.850 | 70.15 | 79.40 | 68.99 | -794.123 eV | 0.36% | 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.