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) | 4.681 | 10.907 | 28.376 | 90.00 | 94.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.010 | 10.287 | 26.391 | 90.00 | 94.64 | 90.00 | -973.851 eV | 3.34% | Download CIF |
| MACE-OFF | P21/c (14) | 4.409 | 10.785 | 28.350 | 90.00 | 92.93 | 90.00 | -103939.083 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 4.666 | 10.868 | 28.308 | 90.00 | 94.10 | 90.00 | -971.162 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.861 | 10.260 | 27.162 | 90.00 | 95.43 | 90.00 | -974.039 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.291 | 10.818 | 29.011 | 90.00 | 92.91 | 90.00 | -103938.897 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.598 | 10.856 | 28.766 | 90.00 | 92.96 | 90.00 | -970.881 eV | 0.71% | 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.