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 | P-1 (2) | 7.682 | 7.887 | 12.408 | 84.59 | 74.21 | 69.88 | - | - | Download CIF |
| MACE | P-1 (2) | 7.695 | 7.733 | 12.288 | 84.09 | 73.64 | 70.19 | -437.875 eV | 0.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.868 | 7.888 | 11.497 | 83.90 | 77.66 | 66.95 | -57895.852 kJ/mol | 2.28% | Download CIF |
| UMA Best | P-1 (2) | 7.681 | 7.901 | 12.419 | 84.61 | 74.32 | 69.86 | -436.034 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.524 | 8.658 | 11.050 | 93.59 | 104.38 | 109.93 | -438.036 eV | 11.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.763 | 7.805 | 12.395 | 83.84 | 72.83 | 69.17 | -57895.709 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.691 | 7.870 | 12.389 | 84.43 | 74.02 | 69.95 | -435.970 eV | 0.12% | 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.