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 | I4 (79) | 22.605 | 22.605 | 9.859 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I4 (79) | 22.154 | 22.154 | 9.891 | 90.00 | 90.00 | 90.00 | -3116.905 eV | 0.72% | Download CIF |
| MACE-OFF | I4 (79) | 22.203 | 22.203 | 9.745 | 90.00 | 90.00 | 90.00 | -332486.957 kJ/mol | 0.79% | Download CIF |
| UMA Best | I4 (79) | 22.550 | 22.550 | 9.853 | 90.00 | 90.00 | 90.00 | -3108.366 eV | 0.09% | Download CIF |
| GAFF+MACE | I4 (79) | 22.169 | 22.169 | 9.955 | 90.00 | 90.00 | 90.00 | -3116.402 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | I4 (79) | 22.135 | 22.135 | 9.819 | 90.00 | 90.00 | 90.00 | -332487.200 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | I4 (79) | 22.440 | 22.440 | 9.889 | 90.00 | 90.00 | 90.00 | -3108.249 eV | 0.29% | 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.