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) | 8.040 | 15.830 | 9.721 | 90.00 | 113.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.197 | 15.744 | 9.861 | 90.00 | 120.32 | 90.00 | -794.950 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 7.926 | 15.405 | 9.730 | 90.00 | 114.74 | 90.00 | -93116.812 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 8.044 | 15.839 | 9.728 | 90.00 | 113.94 | 90.00 | -792.768 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.956 | 16.384 | 9.557 | 90.00 | 119.69 | 90.00 | -794.643 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.875 | 16.243 | 9.612 | 90.00 | 118.25 | 90.00 | -93116.684 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.108 | 16.714 | 9.651 | 90.00 | 118.08 | 90.00 | -792.625 eV | 1.58% | 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.