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) | 4.524 | 23.583 | 9.537 | 90.00 | 108.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.432 | 23.516 | 9.555 | 90.00 | 108.69 | 90.00 | -646.355 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 4.523 | 21.550 | 9.771 | 90.00 | 106.10 | 90.00 | -90356.741 kJ/mol | 2.06% | Download CIF |
| UMA Best | P21/c (14) | 4.525 | 23.606 | 9.543 | 90.00 | 108.43 | 90.00 | -644.941 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.368 | 22.948 | 9.559 | 90.00 | 104.77 | 90.00 | -646.330 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.519 | 21.452 | 9.750 | 90.00 | 103.84 | 90.00 | -90356.724 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.490 | 22.214 | 9.577 | 90.00 | 103.15 | 90.00 | -644.725 eV | 1.65% | 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.