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/c (14) | 17.994 | 14.498 | 6.152 | 90.00 | 92.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.514 | 14.167 | 6.565 | 90.00 | 91.66 | 90.00 | -1130.109 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 17.735 | 14.063 | 6.136 | 90.00 | 92.31 | 90.00 | -112488.608 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 18.004 | 14.502 | 6.155 | 90.00 | 92.71 | 90.00 | -1126.592 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.719 | 14.147 | 6.485 | 90.00 | 92.67 | 90.00 | -1129.909 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.674 | 13.929 | 6.301 | 90.00 | 92.41 | 90.00 | -112488.563 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.901 | 14.565 | 6.320 | 90.00 | 92.57 | 90.00 | -1126.564 eV | 0.63% | 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.