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) | 10.331 | 6.322 | 8.520 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.188 | 6.487 | 7.495 | 90.00 | 90.00 | 90.00 | -347.874 eV | 2.67% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.131 | 6.344 | 7.977 | 90.00 | 90.00 | 90.00 | -51639.563 kJ/mol | 1.44% | Download CIF |
| UMA Best | Pna21 (33) | 10.334 | 6.329 | 8.525 | 90.00 | 90.00 | 90.00 | -346.759 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.129 | 6.477 | 7.499 | 90.00 | 90.00 | 90.00 | -347.857 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.160 | 6.340 | 7.947 | 90.00 | 90.00 | 90.00 | -51639.565 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.173 | 6.250 | 8.776 | 90.00 | 90.00 | 90.00 | -346.751 eV | 0.94% | 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.