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) | 8.161 | 17.709 | 13.930 | 90.00 | 115.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.254 | 17.504 | 14.599 | 90.00 | 121.73 | 90.00 | -1139.567 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.076 | 17.611 | 13.497 | 90.00 | 114.61 | 90.00 | -144580.036 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 8.164 | 17.721 | 13.932 | 90.00 | 115.16 | 90.00 | -1139.223 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.195 | 17.477 | 14.682 | 90.00 | 122.63 | 90.00 | -1139.643 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.076 | 17.568 | 13.757 | 90.00 | 118.20 | 90.00 | -144579.938 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.155 | 17.640 | 14.121 | 90.00 | 115.57 | 90.00 | -1138.900 eV | 0.34% | 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.