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) | 10.287 | 14.522 | 13.423 | 90.00 | 107.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.056 | 13.976 | 13.239 | 90.00 | 104.33 | 90.00 | -1276.975 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 10.207 | 14.175 | 13.000 | 90.00 | 107.46 | 90.00 | -133281.852 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 10.257 | 14.496 | 13.400 | 90.00 | 108.15 | 90.00 | -1270.746 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.068 | 14.090 | 13.051 | 90.00 | 101.25 | 90.00 | -1276.748 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.230 | 14.279 | 12.734 | 90.00 | 104.10 | 90.00 | -133281.889 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.304 | 14.439 | 12.945 | 90.00 | 103.52 | 90.00 | -1270.656 eV | 1.11% | 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.