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) | 13.108 | 5.643 | 17.148 | 90.00 | 126.09 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.125 | 5.637 | 17.157 | 90.00 | 126.14 | 90.00 | -704.690 eV | 0.05% | Download CIF |
| MACE-OFF | P21/c (14) | 12.930 | 5.541 | 17.021 | 90.00 | 126.64 | 90.00 | -88710.403 kJ/mol | 0.70% | Download CIF |
| UMA | P21/c (14) | 13.212 | 5.665 | 17.232 | 90.00 | 126.08 | 90.00 | -701.279 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.011 | 5.455 | 16.977 | 90.00 | 121.65 | 90.00 | -704.463 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.727 | 5.570 | 16.933 | 90.00 | 124.82 | 90.00 | -88710.381 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.970 | 5.536 | 17.155 | 90.00 | 121.71 | 90.00 | -700.994 eV | 0.90% | 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.