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) | 6.947 | 6.689 | 13.292 | 90.00 | 121.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.060 | 6.660 | 13.230 | 90.00 | 120.94 | 90.00 | -357.803 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 6.681 | 6.164 | 13.590 | 90.00 | 117.63 | 90.00 | -65176.666 kJ/mol | 2.67% | Download CIF |
| UMA Best | P21/c (14) | 6.951 | 6.669 | 13.260 | 90.00 | 121.13 | 90.00 | -357.546 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.959 | 6.579 | 13.239 | 90.00 | 121.61 | 90.00 | -357.882 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.969 | 6.139 | 13.194 | 90.00 | 119.74 | 90.00 | -65176.094 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.980 | 6.723 | 13.444 | 90.00 | 121.22 | 90.00 | -357.147 eV | 0.37% | 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.