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 | P21/c (14) | 10.140 | 12.308 | 10.662 | 90.00 | 110.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.759 | 12.195 | 10.243 | 90.00 | 110.56 | 90.00 | -805.542 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 9.831 | 12.315 | 9.896 | 90.00 | 106.99 | 90.00 | -112988.882 kJ/mol | 2.08% | Download CIF |
| UMA Best | P21/c (14) | 10.108 | 12.300 | 10.335 | 90.00 | 109.01 | 90.00 | -802.393 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.682 | 12.161 | 10.365 | 90.00 | 111.74 | 90.00 | -805.549 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.479 | 12.320 | 10.650 | 90.00 | 112.02 | 90.00 | -112988.826 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.897 | 12.432 | 11.026 | 90.00 | 112.76 | 90.00 | -801.892 eV | 1.30% | 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.