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) | 8.665 | 9.520 | 11.338 | 90.00 | 93.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.503 | 9.496 | 11.096 | 90.00 | 96.12 | 90.00 | -590.507 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 8.566 | 9.324 | 10.619 | 90.00 | 91.72 | 90.00 | -59983.349 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 8.672 | 9.538 | 11.331 | 90.00 | 93.78 | 90.00 | -587.464 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.395 | 9.424 | 11.469 | 90.00 | 97.78 | 90.00 | -590.285 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.240 | 9.373 | 10.960 | 90.00 | 93.02 | 90.00 | -59983.314 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.466 | 9.528 | 11.629 | 90.00 | 95.37 | 90.00 | -587.437 eV | 0.96% | 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.