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) | 6.254 | 9.752 | 24.389 | 90.00 | 94.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.943 | 9.589 | 24.497 | 90.00 | 95.92 | 90.00 | -1061.059 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 6.149 | 9.513 | 24.228 | 90.00 | 96.32 | 90.00 | -119657.885 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 6.191 | 9.741 | 24.489 | 90.00 | 95.36 | 90.00 | -1056.788 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.979 | 9.572 | 24.796 | 90.00 | 95.00 | 90.00 | -1060.983 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.105 | 9.987 | 24.243 | 90.00 | 92.47 | 90.00 | -119657.413 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.239 | 9.983 | 24.640 | 90.00 | 92.49 | 90.00 | -1056.200 eV | 0.82% | 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.