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) | 10.205 | 14.867 | 20.799 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.756 | 14.542 | 20.339 | 90.00 | 90.00 | 90.00 | -1934.721 eV | 1.47% | Download CIF |
| MACE-OFF | P212121 (19) | 9.746 | 14.455 | 20.396 | 90.00 | 90.00 | 90.00 | -202375.319 kJ/mol | 1.53% | Download CIF |
| UMA Best | P212121 (19) | 10.206 | 14.868 | 20.804 | 90.00 | 90.00 | 90.00 | -1928.419 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.570 | 14.617 | 19.869 | 90.00 | 90.00 | 90.00 | -1935.465 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.685 | 14.570 | 20.719 | 90.00 | 90.00 | 90.00 | -202375.224 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.807 | 14.703 | 20.874 | 90.00 | 90.00 | 90.00 | -1928.421 eV | 0.90% | 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.