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) | 13.101 | 14.951 | 8.316 | 90.00 | 94.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.762 | 14.999 | 8.054 | 90.00 | 94.09 | 90.00 | -1076.312 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 12.909 | 13.697 | 8.284 | 90.00 | 93.89 | 90.00 | -131141.961 kJ/mol | 1.74% | Download CIF |
| UMA Best | P21/c (14) | 13.086 | 14.936 | 8.307 | 90.00 | 94.24 | 90.00 | -1070.883 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.867 | 14.911 | 8.038 | 90.00 | 94.15 | 90.00 | -1076.336 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.830 | 14.931 | 8.008 | 90.00 | 94.08 | 90.00 | -132268.726 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.129 | 14.974 | 8.189 | 90.00 | 94.02 | 90.00 | -1070.733 eV | 0.34% | 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.