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 (4) | 5.761 | 9.775 | 10.683 | 90.00 | 101.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.444 | 10.788 | 10.533 | 90.00 | 101.37 | 90.00 | -390.011 eV | 2.89% | Download CIF |
| MACE-OFF | P21 (4) | 5.698 | 9.192 | 10.507 | 90.00 | 99.44 | 90.00 | -48596.608 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21 (4) | 5.735 | 9.769 | 10.717 | 90.00 | 100.94 | 90.00 | -388.839 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 5.958 | 9.183 | 10.680 | 90.00 | 100.77 | 90.00 | -389.025 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.755 | 9.131 | 10.458 | 90.00 | 99.72 | 90.00 | -48596.631 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 5.793 | 9.522 | 10.654 | 90.00 | 100.15 | 90.00 | -388.752 eV | 0.67% | 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.