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 | P21 (4) | 9.319 | 23.446 | 11.396 | 90.00 | 108.44 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.838 | 22.792 | 10.942 | 90.00 | 107.55 | 90.00 | -1563.136 eV | 2.07% | Download CIF |
| MACE-OFF | P21 (4) | 9.192 | 22.992 | 11.289 | 90.00 | 108.55 | 90.00 | -168532.660 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21 (4) | 9.321 | 23.454 | 11.400 | 90.00 | 108.44 | 90.00 | -1557.658 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.856 | 22.819 | 10.921 | 90.00 | 107.85 | 90.00 | -1563.148 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.249 | 22.877 | 11.169 | 90.00 | 109.11 | 90.00 | -168532.727 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 9.375 | 23.304 | 11.313 | 90.00 | 108.72 | 90.00 | -1557.528 eV | 0.35% | 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.