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) | 8.898 | 8.921 | 11.976 | 78.89 | 88.28 | 74.93 | - | - | Download CIF |
| MACE | P-1 (2) | 8.730 | 8.840 | 11.819 | 86.70 | 77.24 | 75.00 | -590.155 eV | 2.44% | Download CIF |
| MACE-OFF | P-1 (2) | 8.480 | 8.710 | 11.727 | 89.28 | 81.66 | 75.99 | -67395.113 kJ/mol | 3.19% | Download CIF |
| UMA Best | P-1 (2) | 8.847 | 8.861 | 11.917 | 88.24 | 79.19 | 74.98 | -588.356 eV | 2.00% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.498 | 8.858 | 12.045 | 86.50 | 76.40 | 74.31 | -590.153 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.273 | 9.094 | 11.388 | 91.11 | 96.30 | 104.42 | -67395.101 kJ/mol | 6.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.510 | 9.219 | 11.609 | 90.74 | 97.37 | 104.61 | -588.301 eV | 6.48% | 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.