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) | 8.927 | 10.117 | 19.871 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.796 | 9.609 | 19.500 | 90.00 | 90.00 | 90.00 | -1135.092 eV | 3.26% | Download CIF |
| MACE-OFF | P212121 (19) | 8.798 | 9.858 | 19.433 | 90.00 | 90.00 | 90.00 | -150990.415 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 8.929 | 10.119 | 19.875 | 90.00 | 90.00 | 90.00 | -1131.167 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.112 | 9.125 | 20.042 | 90.00 | 90.00 | 90.00 | -1134.479 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.005 | 9.560 | 19.906 | 90.00 | 90.00 | 90.00 | -150989.973 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.124 | 9.846 | 20.208 | 90.00 | 90.00 | 90.00 | -1130.610 eV | 1.10% | 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.