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) | 14.860 | 5.240 | 20.781 | 90.00 | 122.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.494 | 5.125 | 20.442 | 90.00 | 122.51 | 90.00 | -922.913 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 14.469 | 5.131 | 20.347 | 90.00 | 122.63 | 90.00 | -107876.048 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 14.858 | 5.226 | 20.749 | 90.00 | 122.66 | 90.00 | -919.789 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.461 | 5.112 | 20.356 | 90.00 | 122.53 | 90.00 | -922.914 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.387 | 5.139 | 20.298 | 90.00 | 122.84 | 90.00 | -107876.039 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.884 | 5.121 | 20.638 | 90.00 | 121.84 | 90.00 | -919.635 eV | 0.58% | 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.