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) | 9.264 | 11.409 | 24.042 | 90.00 | 105.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.119 | 10.809 | 23.885 | 90.00 | 104.97 | 90.00 | -1642.376 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 9.062 | 11.060 | 23.862 | 90.00 | 105.70 | 90.00 | -176841.703 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 9.245 | 11.343 | 24.021 | 90.00 | 105.66 | 90.00 | -1639.252 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.781 | 11.736 | 23.596 | 90.00 | 97.94 | 90.00 | -1641.144 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.758 | 11.640 | 23.329 | 90.00 | 98.02 | 90.00 | -176841.362 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.884 | 11.790 | 23.563 | 90.00 | 97.91 | 90.00 | -1638.864 eV | 2.28% | 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.