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) | 8.236 | 12.834 | 15.011 | 90.00 | 120.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.659 | 12.486 | 14.466 | 90.00 | 122.76 | 90.00 | -871.932 eV | 2.13% | Download CIF |
| MACE-OFF | P21/c (14) | 8.106 | 12.654 | 14.765 | 90.00 | 119.43 | 90.00 | -109490.897 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 8.237 | 12.845 | 15.013 | 90.00 | 120.41 | 90.00 | -869.671 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.757 | 12.266 | 14.781 | 90.00 | 123.52 | 90.00 | -871.889 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.159 | 12.153 | 14.985 | 90.00 | 119.69 | 90.00 | -109490.806 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.296 | 12.163 | 15.445 | 90.00 | 121.45 | 90.00 | -869.538 eV | 1.57% | 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.