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) | 8.344 | 10.309 | 17.769 | 90.00 | 101.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.255 | 10.223 | 17.210 | 90.00 | 103.84 | 90.00 | -979.069 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 8.266 | 9.981 | 17.502 | 90.00 | 101.03 | 90.00 | -108133.628 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 8.277 | 10.192 | 17.716 | 90.00 | 101.44 | 90.00 | -977.158 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.440 | 10.023 | 17.194 | 90.00 | 105.35 | 90.00 | -979.027 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.424 | 9.741 | 17.353 | 90.00 | 105.02 | 90.00 | -108133.736 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.435 | 10.069 | 17.602 | 90.00 | 105.30 | 90.00 | -977.010 eV | 1.05% | 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.