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) | 9.352 | 7.401 | 16.070 | 90.00 | 97.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.250 | 7.098 | 15.839 | 90.00 | 97.65 | 90.00 | -728.361 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 9.136 | 7.370 | 15.953 | 90.00 | 101.12 | 90.00 | -109113.141 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 9.357 | 7.404 | 16.079 | 90.00 | 97.76 | 90.00 | -721.683 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.342 | 7.013 | 15.757 | 90.00 | 97.93 | 90.00 | -728.347 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.726 | 7.242 | 15.759 | 90.00 | 96.74 | 90.00 | -109112.991 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.652 | 7.302 | 16.171 | 90.00 | 96.67 | 90.00 | -721.622 eV | 0.96% | 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.