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) | 5.745 | 7.302 | 13.305 | 90.00 | 104.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.987 | 7.530 | 12.815 | 90.00 | 108.55 | 90.00 | -371.965 eV | 2.25% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.767 | 7.309 | 13.340 | 90.00 | 104.04 | 90.00 | -53405.316 kJ/mol | 0.12% | Download CIF |
| UMA | P21/c (14) | 5.779 | 7.344 | 13.387 | 90.00 | 104.09 | 90.00 | -371.435 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.002 | 7.561 | 12.789 | 90.00 | 108.93 | 90.00 | -371.967 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.989 | 7.242 | 13.187 | 90.00 | 106.19 | 90.00 | -53405.310 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.050 | 7.233 | 13.234 | 90.00 | 106.84 | 90.00 | -371.404 eV | 1.39% | 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.