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) | 12.770 | 11.679 | 16.103 | 90.00 | 121.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.008 | 11.254 | 16.102 | 90.00 | 121.40 | 90.00 | -1262.324 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 12.388 | 11.620 | 15.824 | 90.00 | 122.32 | 90.00 | -181514.500 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 12.774 | 11.682 | 16.110 | 90.00 | 121.96 | 90.00 | -1254.594 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.309 | 10.897 | 16.124 | 90.00 | 120.87 | 90.00 | -1262.351 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.363 | 11.645 | 15.831 | 90.00 | 122.58 | 90.00 | -181514.510 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.212 | 11.008 | 16.412 | 90.00 | 123.40 | 90.00 | -1254.421 eV | 1.99% | 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.