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 | P43212 (96) | 6.688 | 6.688 | 42.394 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 6.645 | 6.645 | 40.643 | 90.00 | 90.00 | 90.00 | -1224.468 eV | 0.90% | Download CIF |
| MACE-OFF | P43212 (96) | 6.679 | 6.679 | 40.674 | 90.00 | 90.00 | 90.00 | -149015.722 kJ/mol | 0.72% | Download CIF |
| UMA Best | P43212 (96) | 6.691 | 6.691 | 42.401 | 90.00 | 90.00 | 90.00 | -1220.778 eV | 0.02% | Download CIF |
| GAFF+MACE | P43212 (96) | 6.610 | 6.610 | 41.167 | 90.00 | 90.00 | 90.00 | -1224.318 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 6.646 | 6.646 | 41.669 | 90.00 | 90.00 | 90.00 | -149015.616 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | P43212 (96) | 6.671 | 6.671 | 42.648 | 90.00 | 90.00 | 90.00 | -1220.453 eV | 0.19% | 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.