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) | 14.339 | 13.143 | 8.966 | 90.00 | 106.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.490 | 12.935 | 8.940 | 90.00 | 104.94 | 90.00 | -1139.054 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 13.841 | 12.893 | 8.690 | 90.00 | 105.08 | 90.00 | -106717.647 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 14.342 | 13.146 | 8.969 | 90.00 | 106.01 | 90.00 | -1133.950 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.456 | 12.875 | 8.893 | 90.00 | 103.92 | 90.00 | -1138.918 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.997 | 12.801 | 8.746 | 90.00 | 104.44 | 90.00 | -106717.552 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.369 | 13.030 | 8.941 | 90.00 | 104.95 | 90.00 | -1133.917 eV | 0.32% | 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.