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) | 4.755 | 12.397 | 15.010 | 90.00 | 100.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.548 | 12.033 | 14.596 | 90.00 | 100.72 | 90.00 | -561.390 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 4.690 | 12.360 | 14.062 | 90.00 | 99.20 | 90.00 | -72108.165 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 4.755 | 12.404 | 15.017 | 90.00 | 100.93 | 90.00 | -559.576 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.501 | 12.305 | 13.911 | 90.00 | 99.13 | 90.00 | -561.531 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.625 | 12.645 | 14.062 | 90.00 | 99.83 | 90.00 | -72108.168 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.611 | 12.564 | 14.809 | 90.00 | 100.24 | 90.00 | -559.552 eV | 1.02% | 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.