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 | P212121 (19) | 9.440 | 13.745 | 19.665 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.757 | 13.234 | 18.951 | 90.00 | 90.00 | 90.00 | -1465.997 eV | 2.43% | Download CIF |
| MACE-OFF | P212121 (19) | 8.890 | 12.912 | 18.471 | 90.00 | 90.00 | 90.00 | -153804.478 kJ/mol | 2.99% | Download CIF |
| UMA Best | P212121 (19) | 9.091 | 13.484 | 19.216 | 90.00 | 90.00 | 90.00 | -1461.124 eV | 1.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.757 | 13.174 | 18.769 | 90.00 | 90.00 | 90.00 | -1465.665 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.725 | 13.116 | 18.562 | 90.00 | 90.00 | 90.00 | -153804.345 kJ/mol | 2.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.859 | 13.283 | 18.817 | 90.00 | 90.00 | 90.00 | -1461.116 eV | 2.30% | 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.