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) | 9.790 | 14.035 | 12.433 | 90.00 | 129.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.850 | 13.700 | 11.331 | 90.00 | 123.06 | 90.00 | -870.129 eV | 2.55% | Download CIF |
| MACE-OFF | P21/c (14) | 9.447 | 14.073 | 11.993 | 90.00 | 125.63 | 90.00 | -119417.562 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 9.817 | 14.090 | 12.479 | 90.00 | 129.05 | 90.00 | -866.955 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.825 | 13.763 | 12.767 | 90.00 | 123.93 | 90.00 | -870.403 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.591 | 13.893 | 12.729 | 90.00 | 130.58 | 90.00 | -119417.560 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.551 | 13.976 | 12.753 | 90.00 | 129.53 | 90.00 | -866.974 eV | 0.94% | 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.