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) | 14.233 | 8.650 | 20.522 | 90.00 | 125.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.073 | 8.754 | 19.799 | 90.00 | 127.90 | 90.00 | -1436.780 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 14.157 | 8.532 | 20.153 | 90.00 | 125.40 | 90.00 | -152360.070 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 14.235 | 8.652 | 20.524 | 90.00 | 125.61 | 90.00 | -1428.245 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.070 | 8.783 | 19.656 | 90.00 | 127.75 | 90.00 | -1436.791 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.168 | 8.787 | 19.907 | 90.00 | 125.88 | 90.00 | -152359.810 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.323 | 8.917 | 20.383 | 90.00 | 126.51 | 90.00 | -1427.946 eV | 0.82% | 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.