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) | 8.137 | 6.837 | 12.855 | 90.00 | 120.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.934 | 6.816 | 12.593 | 90.00 | 118.86 | 90.00 | -400.578 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 8.138 | 6.661 | 12.473 | 90.00 | 120.88 | 90.00 | -55768.514 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 8.136 | 6.841 | 12.871 | 90.00 | 120.78 | 90.00 | -397.744 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.933 | 6.809 | 12.629 | 90.00 | 118.49 | 90.00 | -400.560 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.129 | 6.592 | 12.594 | 90.00 | 120.88 | 90.00 | -55768.456 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.157 | 6.830 | 13.012 | 90.00 | 119.03 | 90.00 | -397.668 eV | 0.42% | 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.