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) | 14.919 | 3.801 | 23.896 | 90.00 | 107.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.029 | 3.978 | 23.447 | 90.00 | 108.09 | 90.00 | -915.314 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 14.752 | 3.739 | 23.331 | 90.00 | 106.53 | 90.00 | -109176.237 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 14.877 | 3.907 | 23.879 | 90.00 | 106.85 | 90.00 | -912.644 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.958 | 4.008 | 23.274 | 90.00 | 107.56 | 90.00 | -915.290 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.676 | 3.809 | 22.937 | 90.00 | 105.25 | 90.00 | -109176.263 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.759 | 3.997 | 23.650 | 90.00 | 105.05 | 90.00 | -912.555 eV | 1.41% | 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.