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) | 9.193 | 21.109 | 10.684 | 90.00 | 109.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.810 | 21.129 | 10.344 | 90.00 | 110.62 | 90.00 | -1321.184 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 8.838 | 20.879 | 10.162 | 90.00 | 111.02 | 90.00 | -133565.384 kJ/mol | 1.76% | Download CIF |
| UMA Best | P21/c (14) | 9.190 | 21.028 | 10.525 | 90.00 | 110.21 | 90.00 | -1314.501 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.808 | 21.229 | 10.343 | 90.00 | 111.23 | 90.00 | -1321.177 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.893 | 21.037 | 10.223 | 90.00 | 112.39 | 90.00 | -133565.361 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.033 | 21.321 | 10.539 | 90.00 | 111.90 | 90.00 | -1314.504 eV | 0.89% | 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.