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) | 10.245 | 10.961 | 11.134 | 74.01 | 74.69 | 72.70 | - | - | Download CIF |
| MACE | P-1 (2) | 9.901 | 10.389 | 10.431 | 77.37 | 79.13 | 76.05 | -741.680 eV | 3.51% | Download CIF |
| MACE-OFF | P-1 (2) | 9.629 | 10.772 | 10.964 | 73.73 | 75.26 | 74.66 | -83882.233 kJ/mol | 1.80% | Download CIF |
| UMA Best | P-1 (2) | 10.165 | 10.934 | 11.103 | 73.99 | 74.79 | 72.91 | -736.757 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.944 | 10.651 | 10.711 | 75.12 | 76.09 | 74.47 | -741.148 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.786 | 10.739 | 10.909 | 74.25 | 74.22 | 74.97 | -83882.065 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.003 | 10.946 | 11.075 | 74.18 | 73.61 | 73.46 | -736.635 eV | 0.69% | 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.