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) | 17.942 | 10.970 | 14.699 | 90.00 | 105.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.737 | 10.604 | 14.736 | 90.00 | 105.85 | 90.00 | -1779.689 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 17.473 | 11.008 | 14.284 | 90.00 | 107.56 | 90.00 | -211851.491 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 17.946 | 10.973 | 14.704 | 90.00 | 105.99 | 90.00 | -1773.255 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.626 | 10.625 | 14.769 | 90.00 | 106.32 | 90.00 | -1779.646 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.331 | 10.976 | 14.414 | 90.00 | 108.75 | 90.00 | -211851.507 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.626 | 10.907 | 14.884 | 90.00 | 108.49 | 90.00 | -1773.046 eV | 0.83% | 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.