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) | 7.353 | 17.728 | 8.226 | 90.00 | 115.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.262 | 17.770 | 7.847 | 90.00 | 112.93 | 90.00 | -608.483 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 7.442 | 17.850 | 8.236 | 90.00 | 115.37 | 90.00 | -96515.782 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 7.404 | 17.857 | 8.257 | 90.00 | 115.18 | 90.00 | -607.024 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.312 | 17.520 | 7.829 | 90.00 | 107.24 | 90.00 | -608.510 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.918 | 18.439 | 8.331 | 90.00 | 110.93 | 90.00 | -96515.128 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.360 | 17.813 | 8.319 | 90.00 | 111.61 | 90.00 | -606.594 eV | 0.63% | 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.