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) | 8.861 | 9.684 | 8.875 | 90.00 | 116.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.784 | 8.623 | 10.232 | 90.00 | 116.53 | 90.00 | -458.631 eV | 4.54% | Download CIF |
| MACE-OFF | P21/c (14) | 8.767 | 9.433 | 8.625 | 90.00 | 116.10 | 90.00 | -74916.372 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 8.852 | 9.761 | 8.925 | 90.00 | 116.77 | 90.00 | -457.720 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.540 | 9.239 | 9.473 | 90.00 | 109.33 | 90.00 | -458.721 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.756 | 9.433 | 8.572 | 90.00 | 115.63 | 90.00 | -74916.358 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.823 | 10.009 | 8.892 | 90.00 | 116.21 | 90.00 | -457.715 eV | 0.71% | 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.