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) | 9.073 | 14.392 | 13.076 | 90.00 | 101.25 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 9.066 | 14.151 | 13.010 | 90.00 | 101.83 | 90.00 | -547.391 eV | 0.43% | Download CIF |
| MACE-OFF | P21 (4) | 8.942 | 14.290 | 13.068 | 90.00 | 103.03 | 90.00 | -60085.662 kJ/mol | 0.53% | Download CIF |
| UMA | P21 (4) | 9.028 | 14.047 | 12.075 | 90.00 | 105.21 | 90.00 | -543.791 eV | 2.13% | Download CIF |
| GAFF+MACE | P21 (4) | 7.501 | 13.187 | 8.762 | 90.00 | 100.21 | 90.00 | -547.677 eV | 9.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.413 | 13.767 | 8.375 | 90.00 | 104.43 | 90.00 | -60086.223 kJ/mol | 10.06% | Download CIF |
| GAFF+UMA | P21 (4) | 7.459 | 13.806 | 8.571 | 90.00 | 103.79 | 90.00 | -544.607 eV | 9.62% | 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.