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 | I41/a (88) | 23.347 | 23.347 | 12.854 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 23.249 | 23.249 | 12.379 | 90.00 | 90.00 | 90.00 | -4508.877 eV | 0.76% | Download CIF |
| MACE-OFF | I41/a (88) | 22.919 | 22.919 | 12.760 | 90.00 | 90.00 | 90.00 | -482759.229 kJ/mol | 0.73% | Download CIF |
| UMA Best | I41/a (88) | 23.350 | 23.350 | 12.855 | 90.00 | 90.00 | 90.00 | -4494.626 eV | 0.01% | Download CIF |
| GAFF+MACE | I41/a (88) | 22.974 | 22.974 | 12.517 | 90.00 | 90.00 | 90.00 | -4508.005 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 22.801 | 22.801 | 12.531 | 90.00 | 90.00 | 90.00 | -482759.344 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | I41/a (88) | 23.154 | 23.154 | 12.714 | 90.00 | 90.00 | 90.00 | -4493.993 eV | 0.46% | 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.