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) | 9.202 | 14.736 | 13.688 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 8.783 | 14.647 | 13.295 | 90.00 | 90.00 | 90.00 | -1177.185 eV | 1.34% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.183 | 14.700 | 13.624 | 90.00 | 90.00 | 90.00 | -155061.306 kJ/mol | 0.15% | Download CIF |
| UMA Best | Pna21 (33) | 9.180 | 14.695 | 13.648 | 90.00 | 90.00 | 90.00 | -1166.566 eV | 0.13% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.759 | 14.834 | 13.139 | 90.00 | 90.00 | 90.00 | -1177.144 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.999 | 14.955 | 13.177 | 90.00 | 90.00 | 90.00 | -155061.310 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.106 | 14.774 | 13.485 | 90.00 | 90.00 | 90.00 | -1166.567 eV | 0.47% | 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.