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) | 8.761 | 8.991 | 9.415 | 90.25 | 107.87 | 117.33 | - | - | Download CIF |
| MACE | P-1 (2) | 8.680 | 8.870 | 9.167 | 91.26 | 108.55 | 115.86 | -422.369 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 8.637 | 8.873 | 9.271 | 89.44 | 71.53 | 61.84 | -46824.335 kJ/mol | 9.29% | Download CIF |
| UMA Best | P-1 (2) | 8.771 | 8.996 | 9.420 | 90.24 | 107.86 | 117.33 | -420.478 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.706 | 8.714 | 9.253 | 90.67 | 109.56 | 115.71 | -422.245 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.601 | 8.611 | 9.686 | 108.39 | 90.13 | 119.51 | -46824.321 kJ/mol | 5.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.631 | 8.769 | 9.875 | 91.93 | 107.43 | 118.11 | -420.452 eV | 1.75% | 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.