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) | 10.688 | 8.722 | 15.624 | 90.00 | 131.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.870 | 7.798 | 15.522 | 90.00 | 132.16 | 90.00 | -685.155 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 10.461 | 8.731 | 15.524 | 90.00 | 131.77 | 90.00 | -106440.573 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 10.691 | 8.727 | 15.637 | 90.00 | 131.30 | 90.00 | -682.299 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.478 | 8.133 | 15.542 | 90.00 | 131.27 | 90.00 | -684.869 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.454 | 8.521 | 15.756 | 90.00 | 131.38 | 90.00 | -106440.465 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.601 | 8.745 | 15.700 | 90.00 | 131.09 | 90.00 | -681.974 eV | 0.28% | 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.