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) | 8.119 | 6.928 | 12.942 | 90.00 | 120.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.933 | 6.838 | 12.602 | 90.00 | 118.83 | 90.00 | -400.577 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 8.138 | 6.634 | 12.433 | 90.00 | 120.85 | 90.00 | -55768.515 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 8.130 | 6.931 | 12.968 | 90.00 | 120.44 | 90.00 | -397.749 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.933 | 6.811 | 12.629 | 90.00 | 118.48 | 90.00 | -400.560 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.129 | 6.593 | 12.593 | 90.00 | 120.90 | 90.00 | -55768.457 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.156 | 6.831 | 13.011 | 90.00 | 119.03 | 90.00 | -397.666 eV | 0.52% | 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.