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) | 8.704 | 10.153 | 12.743 | 96.02 | 97.93 | 102.48 | - | - | Download CIF |
| MACE | P-1 (2) | 8.634 | 9.971 | 12.459 | 95.41 | 98.31 | 101.13 | -713.481 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.524 | 9.859 | 12.489 | 94.22 | 97.67 | 102.54 | -89841.661 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 8.682 | 10.126 | 12.700 | 95.72 | 97.86 | 102.42 | -709.486 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.762 | 9.953 | 12.265 | 94.39 | 102.11 | 98.87 | -713.500 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.894 | 9.670 | 12.879 | 92.29 | 105.33 | 100.29 | -89841.344 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.942 | 9.840 | 12.927 | 93.04 | 105.18 | 99.70 | -709.257 eV | 2.41% | 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.