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) | 11.510 | 13.619 | 11.172 | 90.00 | 111.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.353 | 13.232 | 10.801 | 90.00 | 111.71 | 90.00 | -1149.176 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 11.196 | 13.338 | 10.688 | 90.00 | 110.63 | 90.00 | -122577.830 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 11.478 | 13.506 | 11.026 | 90.00 | 111.17 | 90.00 | -1144.310 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.312 | 13.198 | 10.793 | 90.00 | 111.88 | 90.00 | -1149.200 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.207 | 13.305 | 10.653 | 90.00 | 110.93 | 90.00 | -122577.834 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.429 | 13.578 | 10.978 | 90.00 | 111.84 | 90.00 | -1144.341 eV | 0.47% | 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.