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) | 8.339 | 10.089 | 15.171 | 90.00 | 106.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.797 | 9.390 | 15.471 | 90.00 | 107.50 | 90.00 | -845.042 eV | 2.48% | Download CIF |
| MACE-OFF | P21/c (14) | 8.111 | 10.031 | 14.955 | 90.00 | 106.42 | 90.00 | -107210.216 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 8.351 | 9.946 | 15.233 | 90.00 | 106.63 | 90.00 | -840.536 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.950 | 9.273 | 15.595 | 90.00 | 108.91 | 90.00 | -845.033 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.071 | 10.035 | 14.999 | 90.00 | 105.87 | 90.00 | -107210.214 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.742 | 9.663 | 15.802 | 90.00 | 108.15 | 90.00 | -840.386 eV | 2.34% | 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.