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) | 11.673 | 11.260 | 9.892 | 90.00 | 114.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.319 | 10.826 | 9.621 | 90.00 | 114.37 | 90.00 | -759.918 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 11.340 | 11.045 | 9.356 | 90.00 | 113.98 | 90.00 | -126021.377 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 11.666 | 11.263 | 9.897 | 90.00 | 114.52 | 90.00 | -753.417 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.386 | 10.725 | 9.801 | 90.00 | 114.65 | 90.00 | -759.877 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.201 | 11.510 | 9.247 | 90.00 | 112.04 | 90.00 | -126021.379 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.744 | 11.409 | 9.961 | 90.00 | 114.22 | 90.00 | -753.314 eV | 0.47% | 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.