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) | 11.172 | 8.532 | 16.926 | 90.00 | 112.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.625 | 7.979 | 17.023 | 90.00 | 112.40 | 90.00 | -1012.068 eV | 2.02% | Download CIF |
| MACE-OFF | P21/c (14) | 10.945 | 8.314 | 16.491 | 90.00 | 112.34 | 90.00 | -102345.778 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 11.103 | 8.505 | 16.802 | 90.00 | 112.42 | 90.00 | -1006.091 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.627 | 7.974 | 17.034 | 90.00 | 112.44 | 90.00 | -1012.068 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.186 | 8.158 | 16.735 | 90.00 | 113.10 | 90.00 | -102345.733 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.394 | 8.218 | 17.043 | 90.00 | 114.05 | 90.00 | -1006.097 eV | 1.18% | 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.