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) | 12.733 | 14.278 | 19.003 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 12.732 | 14.277 | 19.008 | 90.00 | 90.00 | 90.00 | -2395.732 eV | 0.01% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.488 | 14.026 | 18.812 | 90.00 | 90.00 | 90.00 | -266081.079 kJ/mol | 0.78% | Download CIF |
| UMA | Pna21 (33) | 12.737 | 14.282 | 19.010 | 90.00 | 90.00 | 90.00 | -2385.623 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.560 | 14.319 | 19.055 | 90.00 | 90.00 | 90.00 | -2395.734 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.454 | 14.045 | 18.843 | 90.00 | 90.00 | 90.00 | -266081.061 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.687 | 14.408 | 19.135 | 90.00 | 90.00 | 90.00 | -2385.294 eV | 0.33% | 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.