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) | 9.533 | 16.452 | 10.601 | 90.00 | 115.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.583 | 18.040 | 10.786 | 90.00 | 117.92 | 90.00 | -999.904 eV | 3.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.441 | 15.399 | 9.699 | 90.00 | 119.94 | 90.00 | -98785.148 kJ/mol | 4.83% | Download CIF |
| UMA | P21/c (14) | 9.452 | 16.233 | 10.621 | 90.00 | 115.69 | 90.00 | -998.190 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.065 | 17.409 | 10.689 | 90.00 | 119.39 | 90.00 | -1000.342 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.245 | 15.695 | 10.569 | 90.00 | 116.66 | 90.00 | -100052.700 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.500 | 16.274 | 10.631 | 90.00 | 116.37 | 90.00 | -998.119 eV | 0.39% | 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.