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) | 8.726 | 14.021 | 19.071 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.338 | 13.700 | 18.728 | 90.00 | 90.00 | 90.00 | -1499.045 eV | 1.42% | Download CIF |
| MACE-OFF | P212121 (19) | 8.486 | 13.478 | 18.697 | 90.00 | 90.00 | 90.00 | -144523.020 kJ/mol | 1.43% | Download CIF |
| UMA Best | P212121 (19) | 8.560 | 13.846 | 18.828 | 90.00 | 90.00 | 90.00 | -1492.856 eV | 0.74% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.331 | 13.686 | 18.755 | 90.00 | 90.00 | 90.00 | -1499.072 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.530 | 13.412 | 18.694 | 90.00 | 90.00 | 90.00 | -144523.022 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.540 | 13.871 | 18.805 | 90.00 | 90.00 | 90.00 | -1492.861 eV | 0.77% | 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.