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) | 5.928 | 15.838 | 12.684 | 90.00 | 93.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.549 | 15.608 | 12.047 | 90.00 | 91.03 | 90.00 | -740.609 eV | 2.35% | Download CIF |
| MACE-OFF | P21/c (14) | 5.760 | 15.373 | 12.623 | 90.00 | 94.54 | 90.00 | -126840.721 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 5.929 | 15.845 | 12.689 | 90.00 | 93.21 | 90.00 | -733.529 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.542 | 15.776 | 12.003 | 90.00 | 90.37 | 90.00 | -740.602 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.713 | 15.365 | 12.793 | 90.00 | 94.80 | 90.00 | -126840.709 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.927 | 16.129 | 12.969 | 90.00 | 92.42 | 90.00 | -733.456 eV | 0.76% | 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.