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) | 13.066 | 13.492 | 6.998 | 90.00 | 94.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.937 | 12.921 | 7.330 | 90.00 | 100.58 | 90.00 | -852.418 eV | 2.25% | Download CIF |
| MACE-OFF | P21/c (14) | 12.744 | 12.962 | 7.004 | 90.00 | 97.51 | 90.00 | -87320.019 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 12.824 | 13.493 | 6.919 | 90.00 | 94.46 | 90.00 | -849.622 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.664 | 13.457 | 7.531 | 90.00 | 106.77 | 90.00 | -852.220 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.668 | 13.366 | 7.155 | 90.00 | 106.11 | 90.00 | -87319.905 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.944 | 13.724 | 7.231 | 90.00 | 103.20 | 90.00 | -849.525 eV | 1.83% | 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.