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) | 12.404 | 6.057 | 22.307 | 90.00 | 117.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.931 | 6.003 | 22.385 | 90.00 | 118.53 | 90.00 | -976.088 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 12.126 | 5.998 | 21.775 | 90.00 | 116.75 | 90.00 | -119787.302 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 12.244 | 6.057 | 22.162 | 90.00 | 116.62 | 90.00 | -971.872 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.070 | 5.761 | 22.896 | 90.00 | 116.80 | 90.00 | -976.160 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.160 | 5.307 | 23.865 | 90.00 | 117.92 | 90.00 | -119787.126 kJ/mol | 3.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.360 | 5.470 | 24.197 | 90.00 | 117.49 | 90.00 | -971.600 eV | 3.13% | 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.