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) | 19.382 | 12.197 | 12.887 | 90.00 | 105.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.730 | 12.303 | 12.557 | 90.00 | 106.55 | 90.00 | -1973.877 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 19.121 | 12.017 | 13.232 | 90.00 | 107.28 | 90.00 | -228115.655 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 18.991 | 11.993 | 13.975 | 90.00 | 108.92 | 90.00 | -1962.456 eV | 2.36% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 19.240 | 12.135 | 12.577 | 90.00 | 105.24 | 90.00 | -1973.997 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.907 | 12.205 | 12.965 | 90.00 | 106.53 | 90.00 | -228115.929 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.387 | 12.394 | 13.128 | 90.00 | 105.98 | 90.00 | -1961.997 eV | 0.65% | 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.