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) | 6.637 | 23.275 | 7.860 | 90.00 | 113.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.405 | 22.442 | 7.880 | 90.00 | 111.71 | 90.00 | -705.350 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 6.545 | 22.889 | 7.605 | 90.00 | 114.67 | 90.00 | -145082.374 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 6.765 | 23.702 | 7.983 | 90.00 | 113.48 | 90.00 | -696.948 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.465 | 22.796 | 7.803 | 90.00 | 108.96 | 90.00 | -705.054 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.567 | 23.366 | 7.578 | 90.00 | 114.15 | 90.00 | -145082.264 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.867 | 23.685 | 7.927 | 90.00 | 112.90 | 90.00 | -696.786 eV | 1.04% | 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.