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) | 9.082 | 10.135 | 20.001 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.799 | 9.609 | 19.497 | 90.00 | 90.00 | 90.00 | -1135.092 eV | 3.64% | Download CIF |
| MACE-OFF | P212121 (19) | 8.822 | 9.839 | 19.441 | 90.00 | 90.00 | 90.00 | -150990.405 kJ/mol | 1.43% | Download CIF |
| UMA Best | P212121 (19) | 9.032 | 10.124 | 19.935 | 90.00 | 90.00 | 90.00 | -1131.119 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.076 | 9.126 | 20.048 | 90.00 | 90.00 | 90.00 | -1134.503 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.005 | 9.560 | 19.906 | 90.00 | 90.00 | 90.00 | -150989.973 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.124 | 9.846 | 20.208 | 90.00 | 90.00 | 90.00 | -1130.610 eV | 0.73% | 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.