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) | 6.540 | 19.970 | 20.000 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.249 | 19.984 | 20.201 | 90.00 | 90.00 | 90.00 | -1696.049 eV | 0.92% | Download CIF |
| MACE-OFF | P212121 (19) | 6.500 | 19.634 | 19.696 | 90.00 | 90.00 | 90.00 | -169663.539 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 6.542 | 19.979 | 20.008 | 90.00 | 90.00 | 90.00 | -1692.912 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.780 | 19.746 | 20.104 | 90.00 | 90.00 | 90.00 | -1697.993 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.632 | 19.009 | 19.785 | 90.00 | 90.00 | 90.00 | -169662.973 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.674 | 19.362 | 20.113 | 90.00 | 90.00 | 90.00 | -1692.127 eV | 0.94% | 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.