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) | 9.404 | 8.599 | 9.026 | 90.00 | 91.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.548 | 7.654 | 9.194 | 90.00 | 96.29 | 90.00 | -488.488 eV | 2.87% | Download CIF |
| MACE-OFF | P21/c (14) | 9.147 | 8.679 | 8.345 | 90.00 | 94.33 | 90.00 | -81380.660 kJ/mol | 2.16% | Download CIF |
| UMA Best | P21/c (14) | 9.422 | 8.669 | 9.037 | 90.00 | 91.50 | 90.00 | -484.863 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.802 | 9.272 | 8.516 | 90.00 | 94.94 | 90.00 | -488.281 eV | 3.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.885 | 10.247 | 7.513 | 90.00 | 96.93 | 90.00 | -81380.183 kJ/mol | 7.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.005 | 10.110 | 8.454 | 90.00 | 94.23 | 90.00 | -483.913 eV | 4.97% | 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.