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) | 11.196 | 16.490 | 7.733 | 90.00 | 108.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.799 | 16.293 | 7.506 | 90.00 | 107.16 | 90.00 | -880.812 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 10.740 | 16.150 | 7.315 | 90.00 | 105.48 | 90.00 | -91637.859 kJ/mol | 2.22% | Download CIF |
| UMA Best | P21/c (14) | 11.199 | 16.492 | 7.734 | 90.00 | 108.62 | 90.00 | -876.749 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.623 | 16.376 | 7.421 | 90.00 | 105.02 | 90.00 | -880.845 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.715 | 15.938 | 7.383 | 90.00 | 105.15 | 90.00 | -91637.896 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.130 | 16.345 | 7.588 | 90.00 | 107.66 | 90.00 | -876.729 eV | 0.65% | 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.