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 | P21/c (14) | 8.007 | 23.943 | 7.430 | 90.00 | 112.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.735 | 23.197 | 7.141 | 90.00 | 111.31 | 90.00 | -878.983 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.373 | 25.112 | 6.960 | 90.00 | 112.42 | 90.00 | -100496.222 kJ/mol | 3.20% | Download CIF |
| UMA | P21/c (14) | 7.908 | 23.753 | 7.433 | 90.00 | 112.62 | 90.00 | -875.435 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.733 | 23.448 | 7.076 | 90.00 | 109.25 | 90.00 | -878.773 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.397 | 24.272 | 7.407 | 90.00 | 107.67 | 90.00 | -101430.813 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.986 | 23.755 | 7.428 | 90.00 | 111.24 | 90.00 | -874.915 eV | 0.31% | 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.