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 | Pna21 (33) | 16.026 | 5.800 | 22.849 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 15.825 | 5.731 | 22.508 | 90.00 | 90.00 | 90.00 | -1475.758 eV | 0.66% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.790 | 5.646 | 22.871 | 90.00 | 90.00 | 90.00 | -161974.965 kJ/mol | 0.71% | Download CIF |
| UMA Best | Pna21 (33) | 16.031 | 5.802 | 22.857 | 90.00 | 90.00 | 90.00 | -1469.304 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.129 | 5.579 | 22.539 | 90.00 | 90.00 | 90.00 | -1475.658 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 16.333 | 5.486 | 22.817 | 90.00 | 90.00 | 90.00 | -161974.901 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.498 | 5.611 | 22.937 | 90.00 | 90.00 | 90.00 | -1469.173 eV | 1.10% | 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.