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) | 10.135 | 5.635 | 27.381 | 90.00 | 92.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.120 | 5.567 | 27.028 | 90.00 | 94.95 | 90.00 | -1071.867 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 9.961 | 5.563 | 27.098 | 90.00 | 92.49 | 90.00 | -134414.648 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 10.181 | 5.648 | 27.422 | 90.00 | 92.48 | 90.00 | -1067.640 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.209 | 5.470 | 27.397 | 90.00 | 96.29 | 90.00 | -1071.906 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.477 | 5.904 | 26.863 | 90.00 | 92.16 | 90.00 | -134414.569 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.937 | 5.837 | 27.168 | 90.00 | 90.33 | 90.00 | -1067.436 eV | 1.26% | 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.