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) | 11.394 | 15.699 | 6.718 | 90.00 | 94.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.368 | 15.204 | 6.744 | 90.00 | 94.90 | 90.00 | -807.975 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 11.354 | 15.195 | 6.701 | 90.00 | 93.24 | 90.00 | -95416.031 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 11.415 | 15.736 | 6.772 | 90.00 | 94.39 | 90.00 | -805.491 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.358 | 15.163 | 6.790 | 90.00 | 95.20 | 90.00 | -807.970 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.081 | 15.458 | 6.630 | 90.00 | 91.26 | 90.00 | -95415.904 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.076 | 15.913 | 6.820 | 90.00 | 91.82 | 90.00 | -805.384 eV | 1.19% | 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.