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) | 9.947 | 14.130 | 7.894 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.787 | 13.673 | 7.791 | 90.00 | 90.00 | 90.00 | -741.365 eV | 1.02% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.759 | 13.998 | 7.594 | 90.00 | 90.00 | 90.00 | -84796.733 kJ/mol | 1.11% | Download CIF |
| UMA Best | Pna21 (33) | 9.918 | 13.989 | 7.818 | 90.00 | 90.00 | 90.00 | -738.833 eV | 0.38% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.290 | 12.944 | 7.826 | 90.00 | 90.00 | 90.00 | -741.288 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.789 | 13.960 | 7.570 | 90.00 | 90.00 | 90.00 | -84796.730 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.654 | 13.315 | 7.816 | 90.00 | 90.00 | 90.00 | -738.546 eV | 2.31% | 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.