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 | Pccn (56) | 10.740 | 11.759 | 10.636 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 8.572 | 13.570 | 11.003 | 90.00 | 90.00 | 90.00 | -1004.817 eV | 6.51% | Download CIF |
| MACE-OFF | Pccn (56) | 10.431 | 11.990 | 10.494 | 90.00 | 90.00 | 90.00 | -136046.503 kJ/mol | 1.03% | Download CIF |
| UMA Best | Pccn (56) | 10.779 | 11.878 | 10.709 | 90.00 | 90.00 | 90.00 | -997.286 eV | 0.34% | Download CIF |
| GAFF+MACE | Pccn (56) | 8.573 | 13.569 | 11.003 | 90.00 | 90.00 | 90.00 | -1004.817 eV | 6.50% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 10.497 | 11.978 | 10.433 | 90.00 | 90.00 | 90.00 | -136046.494 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | Pccn (56) | 10.874 | 11.832 | 10.677 | 90.00 | 90.00 | 90.00 | -997.267 eV | 0.38% | 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.