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 (4) | 12.994 | 5.920 | 15.697 | 90.00 | 96.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.270 | 5.787 | 15.538 | 90.00 | 98.31 | 90.00 | -785.168 eV | 1.64% | Download CIF |
| MACE-OFF | P21 (4) | 12.858 | 5.861 | 15.993 | 90.00 | 95.35 | 90.00 | -130160.996 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21 (4) | 13.044 | 5.945 | 15.770 | 90.00 | 96.45 | 90.00 | -781.064 eV | 0.21% | Download CIF |
| GAFF+MACE | P21 (4) | 12.143 | 5.772 | 15.646 | 90.00 | 96.19 | 90.00 | -785.106 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.372 | 5.831 | 15.679 | 90.00 | 95.03 | 90.00 | -130160.973 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21 (4) | 13.398 | 5.859 | 15.729 | 90.00 | 95.94 | 90.00 | -780.962 eV | 0.77% | 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.