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 | Pnma (62) | 11.338 | 7.216 | 14.933 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 10.976 | 7.004 | 14.606 | 90.00 | 90.00 | 90.00 | -804.531 eV | 1.39% | Download CIF |
| MACE-OFF | Pnma (62) | 10.921 | 7.013 | 14.840 | 90.00 | 90.00 | 90.00 | -85478.642 kJ/mol | 1.19% | Download CIF |
| UMA Best | Pnma (62) | 11.231 | 7.199 | 14.921 | 90.00 | 90.00 | 90.00 | -799.734 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.139 | 10.626 | 16.064 | 90.00 | 113.29 | 90.00 | -804.818 eV | 17.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.004 | 10.630 | 15.947 | 90.00 | 109.38 | 90.00 | -85478.778 kJ/mol | 17.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.223 | 10.905 | 16.235 | 90.00 | 110.21 | 90.00 | -799.649 eV | 17.89% | 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.