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) | 21.333 | 7.865 | 11.834 | 90.00 | 100.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.921 | 7.420 | 12.212 | 90.00 | 99.94 | 90.00 | -1344.983 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 21.047 | 7.513 | 11.429 | 90.00 | 100.18 | 90.00 | -135418.344 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 21.227 | 7.737 | 11.744 | 90.00 | 99.95 | 90.00 | -1339.783 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.860 | 7.459 | 12.179 | 90.00 | 99.38 | 90.00 | -1344.972 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.820 | 7.565 | 11.418 | 90.00 | 96.94 | 90.00 | -135418.262 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.908 | 7.818 | 11.693 | 90.00 | 98.76 | 90.00 | -1339.831 eV | 0.80% | 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.