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) | 14.110 | 4.896 | 21.020 | 90.00 | 127.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.316 | 4.771 | 20.919 | 90.00 | 132.57 | 90.00 | -770.292 eV | 2.41% | Download CIF |
| MACE-OFF | P21/c (14) | 13.710 | 4.790 | 20.431 | 90.00 | 126.41 | 90.00 | -91126.500 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 14.115 | 4.898 | 21.024 | 90.00 | 127.41 | 90.00 | -766.833 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.472 | 4.573 | 21.876 | 90.00 | 129.50 | 90.00 | -769.808 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.243 | 4.960 | 20.811 | 90.00 | 119.96 | 90.00 | -91126.303 kJ/mol | 3.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.532 | 4.819 | 21.778 | 90.00 | 121.68 | 90.00 | -766.371 eV | 3.25% | 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.