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) | 12.369 | 7.681 | 17.613 | 90.00 | 121.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.189 | 7.476 | 17.821 | 90.00 | 122.10 | 90.00 | -1011.263 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 12.087 | 7.318 | 17.102 | 90.00 | 121.33 | 90.00 | -91995.863 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 12.264 | 7.625 | 17.533 | 90.00 | 121.71 | 90.00 | -1007.156 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.362 | 7.331 | 17.113 | 90.00 | 121.56 | 90.00 | -1010.594 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.180 | 7.176 | 16.843 | 90.00 | 121.62 | 90.00 | -91994.764 kJ/mol | 2.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.371 | 7.315 | 16.956 | 90.00 | 120.58 | 90.00 | -1006.095 eV | 2.86% | 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.