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) | 13.080 | 17.842 | 13.530 | 90.00 | 106.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.060 | 17.097 | 13.058 | 90.00 | 111.14 | 90.00 | -1971.812 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 12.876 | 17.685 | 13.504 | 90.00 | 103.68 | 90.00 | -360435.862 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 13.229 | 17.955 | 13.621 | 90.00 | 106.24 | 90.00 | -1944.524 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.658 | 18.142 | 12.905 | 90.00 | 111.06 | 90.00 | -1972.860 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.863 | 17.900 | 13.564 | 90.00 | 104.69 | 90.00 | -360435.711 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.098 | 17.991 | 13.821 | 90.00 | 106.28 | 90.00 | -1944.083 eV | 0.56% | 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.