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) | 6.863 | 12.767 | 13.410 | 90.00 | 104.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.666 | 12.780 | 13.067 | 90.00 | 106.35 | 90.00 | -758.112 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 6.650 | 12.627 | 12.872 | 90.00 | 98.42 | 90.00 | -87097.518 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 6.864 | 12.775 | 13.420 | 90.00 | 104.57 | 90.00 | -754.396 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.551 | 12.983 | 13.158 | 90.00 | 107.74 | 90.00 | -758.090 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.549 | 13.160 | 13.082 | 90.00 | 103.95 | 90.00 | -87097.268 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.833 | 13.078 | 13.491 | 90.00 | 106.86 | 90.00 | -754.303 eV | 0.79% | 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.