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) | 8.419 | 7.437 | 18.718 | 90.00 | 109.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.763 | 6.961 | 17.462 | 90.00 | 107.76 | 90.00 | -743.011 eV | 3.04% | Download CIF |
| MACE-OFF | P21/c (14) | 8.002 | 7.443 | 18.474 | 90.00 | 111.10 | 90.00 | -91135.321 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 8.369 | 7.464 | 18.714 | 90.00 | 109.54 | 90.00 | -739.691 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.752 | 6.968 | 17.451 | 90.00 | 107.66 | 90.00 | -743.012 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.344 | 7.246 | 18.323 | 90.00 | 109.96 | 90.00 | -91135.083 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.539 | 7.336 | 18.462 | 90.00 | 108.11 | 90.00 | -739.290 eV | 0.83% | 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.