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) | 8.812 | 10.279 | 14.204 | 90.00 | 109.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.760 | 10.224 | 13.954 | 90.00 | 115.10 | 90.00 | -807.421 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 8.450 | 9.860 | 13.917 | 90.00 | 107.73 | 90.00 | -87211.960 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 8.738 | 10.225 | 14.170 | 90.00 | 108.45 | 90.00 | -803.425 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.380 | 10.706 | 13.580 | 90.00 | 111.91 | 90.00 | -806.936 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.045 | 10.440 | 13.701 | 90.00 | 111.33 | 90.00 | -87211.967 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.426 | 10.691 | 13.844 | 90.00 | 111.33 | 90.00 | -803.278 eV | 2.02% | 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.