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 | P212121 (19) | 9.689 | 9.884 | 10.887 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.669 | 9.848 | 10.865 | 90.00 | 90.00 | 90.00 | -702.364 eV | 0.13% | Download CIF |
| MACE-OFF | P212121 (19) | 9.495 | 9.796 | 10.994 | 90.00 | 90.00 | 90.00 | -99063.744 kJ/mol | 0.65% | Download CIF |
| UMA Best | P212121 (19) | 9.701 | 9.897 | 10.905 | 90.00 | 90.00 | 90.00 | -702.354 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.543 | 9.729 | 11.101 | 90.00 | 90.00 | 90.00 | -702.396 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.571 | 9.598 | 11.067 | 90.00 | 90.00 | 90.00 | -99063.736 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.412 | 9.822 | 11.365 | 90.00 | 90.00 | 90.00 | -702.201 eV | 1.31% | 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.