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) | 16.524 | 7.823 | 14.097 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.395 | 7.765 | 13.967 | 90.00 | 90.00 | 90.00 | -1247.185 eV | 0.41% | Download CIF |
| MACE-OFF | Pna21 (33) | 16.059 | 7.714 | 13.834 | 90.00 | 90.00 | 90.00 | -139074.511 kJ/mol | 1.01% | Download CIF |
| UMA Best | Pna21 (33) | 16.492 | 7.808 | 14.074 | 90.00 | 90.00 | 90.00 | -1246.318 eV | 0.09% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.253 | 7.934 | 13.764 | 90.00 | 90.00 | 90.00 | -1246.951 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 16.101 | 7.853 | 13.756 | 90.00 | 90.00 | 90.00 | -139074.355 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.499 | 7.911 | 13.962 | 90.00 | 90.00 | 90.00 | -1246.029 eV | 0.37% | 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.