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) | 9.266 | 9.146 | 17.472 | 90.00 | 118.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.986 | 9.005 | 17.290 | 90.00 | 118.22 | 90.00 | -864.667 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 8.967 | 9.036 | 17.330 | 90.00 | 118.18 | 90.00 | -87472.553 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 9.244 | 9.137 | 17.440 | 90.00 | 118.32 | 90.00 | -862.670 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.183 | 8.975 | 17.022 | 90.00 | 117.06 | 90.00 | -864.313 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.998 | 8.989 | 17.085 | 90.00 | 115.59 | 90.00 | -87472.435 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.305 | 9.142 | 17.209 | 90.00 | 116.02 | 90.00 | -862.509 eV | 0.54% | 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.