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) | 35.867 | 35.867 | 3.809 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 35.799 | 35.799 | 3.810 | 90.00 | 90.00 | 90.00 | -3109.166 eV | 0.07% | Download CIF |
| MACE-OFF | I41/a (88) | 35.421 | 35.421 | 3.656 | 90.00 | 90.00 | 90.00 | -386375.449 kJ/mol | 1.09% | Download CIF |
| UMA Best | I41/a (88) | 35.849 | 35.849 | 3.810 | 90.00 | 90.00 | 90.00 | -3095.085 eV | 0.02% | Download CIF |
| GAFF+MACE | I41/a (88) | 35.150 | 35.150 | 3.919 | 90.00 | 90.00 | 90.00 | -3106.656 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 35.369 | 35.369 | 3.677 | 90.00 | 90.00 | 90.00 | -386374.776 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | I41/a (88) | 35.385 | 35.385 | 3.839 | 90.00 | 90.00 | 90.00 | -3093.756 eV | 0.58% | 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.