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 | P1 (1) | 7.357 | 8.006 | 9.006 | 65.62 | 71.77 | 81.29 | - | - | Download CIF |
| MACE | P1 (1) | 7.143 | 7.943 | 9.032 | 67.08 | 72.22 | 80.66 | -308.262 eV | 0.90% | Download CIF |
| MACE-OFF | P1 (1) | 7.293 | 7.910 | 8.880 | 65.42 | 71.73 | 81.13 | -32280.813 kJ/mol | 0.61% | Download CIF |
| UMA Best | P1 (1) | 7.367 | 8.015 | 9.014 | 65.62 | 71.76 | 81.26 | -306.613 eV | 0.06% | Download CIF |
| GAFF+MACE | P1 (1) | 6.611 | 7.648 | 9.415 | 76.63 | 71.21 | 83.39 | -308.452 eV | 4.46% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.254 | 7.839 | 8.902 | 66.45 | 71.17 | 81.03 | -32280.800 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P1 (1) | 7.310 | 7.913 | 9.116 | 66.91 | 70.68 | 80.79 | -306.602 eV | 0.77% | 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.