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) | 8.547 | 9.880 | 19.963 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.559 | 9.353 | 20.073 | 90.00 | 90.00 | 90.00 | -1193.374 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.612 | 8.821 | 20.509 | 90.00 | 90.00 | 90.00 | -127595.856 kJ/mol | 2.37% | Download CIF |
| UMA Best | P212121 (19) | 8.545 | 9.883 | 19.979 | 90.00 | 90.00 | 90.00 | -1189.625 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.560 | 9.355 | 20.068 | 90.00 | 90.00 | 90.00 | -1193.384 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.392 | 9.584 | 19.831 | 90.00 | 90.00 | 90.00 | -129023.482 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.480 | 9.875 | 20.201 | 90.00 | 90.00 | 90.00 | -1189.580 eV | 0.34% | 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.