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 | C2/c (15) | 29.265 | 7.163 | 16.440 | 90.00 | 98.60 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.103 | 7.116 | 16.086 | 90.00 | 99.88 | 90.00 | -2239.313 eV | 0.68% | Download CIF |
| MACE-OFF | C2/c (15) | 28.997 | 6.947 | 16.049 | 90.00 | 98.46 | 90.00 | -252921.701 kJ/mol | 1.06% | Download CIF |
| UMA Best | C2/c (15) | 29.232 | 7.073 | 16.337 | 90.00 | 98.34 | 90.00 | -2231.778 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.196 | 7.128 | 16.023 | 90.00 | 99.82 | 90.00 | -2239.314 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.133 | 6.930 | 15.964 | 90.00 | 98.01 | 90.00 | -252921.704 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.422 | 7.151 | 16.075 | 90.00 | 97.64 | 90.00 | -2231.679 eV | 0.58% | 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.