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) | 4.257 | 14.425 | 23.481 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.161 | 14.531 | 23.605 | 90.00 | 90.00 | 90.00 | -980.498 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 4.164 | 14.292 | 23.106 | 90.00 | 90.00 | 90.00 | -110283.792 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 4.258 | 14.432 | 23.496 | 90.00 | 90.00 | 90.00 | -976.543 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.252 | 14.691 | 22.968 | 90.00 | 90.00 | 90.00 | -980.224 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.240 | 14.559 | 22.759 | 90.00 | 90.00 | 90.00 | -110283.698 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.367 | 14.641 | 22.838 | 90.00 | 90.00 | 90.00 | -976.278 eV | 1.14% | 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.