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) | 7.255 | 19.080 | 9.901 | 90.00 | 129.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.490 | 18.872 | 9.781 | 90.00 | 130.39 | 90.00 | -710.653 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.157 | 19.049 | 9.773 | 90.00 | 130.08 | 90.00 | -85085.845 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 7.257 | 19.089 | 9.905 | 90.00 | 129.47 | 90.00 | -709.844 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.531 | 18.293 | 9.829 | 90.00 | 128.61 | 90.00 | -710.674 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.262 | 18.556 | 9.769 | 90.00 | 129.84 | 90.00 | -85085.856 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.497 | 18.742 | 10.032 | 90.00 | 130.57 | 90.00 | -709.780 eV | 1.17% | 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.