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) | 9.388 | 11.607 | 19.747 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.698 | 11.540 | 20.084 | 90.00 | 90.00 | 90.00 | -1469.683 eV | 1.61% | Download CIF |
| MACE-OFF | P212121 (19) | 9.300 | 11.465 | 19.756 | 90.00 | 90.00 | 90.00 | -198378.995 kJ/mol | 0.37% | Download CIF |
| UMA Best | P212121 (19) | 9.391 | 11.608 | 19.751 | 90.00 | 90.00 | 90.00 | -1458.548 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.758 | 11.488 | 19.807 | 90.00 | 90.00 | 90.00 | -1469.643 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.137 | 11.546 | 19.922 | 90.00 | 90.00 | 90.00 | -198378.810 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.145 | 11.865 | 19.932 | 90.00 | 90.00 | 90.00 | -1458.133 eV | 0.96% | 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.