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) | 14.116 | 11.727 | 9.398 | 90.00 | 94.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.560 | 11.804 | 9.345 | 90.00 | 93.23 | 90.00 | -1005.611 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 13.811 | 11.584 | 9.167 | 90.00 | 95.89 | 90.00 | -122069.668 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 14.124 | 11.732 | 9.403 | 90.00 | 94.27 | 90.00 | -1003.230 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.044 | 13.099 | 9.126 | 90.00 | 95.27 | 90.00 | -1006.124 eV | 4.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.007 | 11.474 | 9.096 | 90.00 | 96.04 | 90.00 | -122069.658 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.269 | 11.599 | 9.186 | 90.00 | 95.47 | 90.00 | -1003.138 eV | 0.85% | 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.