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) | 9.749 | 5.392 | 18.818 | 90.00 | 100.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.732 | 5.393 | 18.765 | 90.00 | 100.50 | 90.00 | -677.090 eV | 0.09% | Download CIF |
| MACE-OFF | P21 (4) | 9.583 | 5.246 | 18.649 | 90.00 | 101.16 | 90.00 | -64545.636 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 9.751 | 5.391 | 18.825 | 90.00 | 100.61 | 90.00 | -674.722 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 9.664 | 5.396 | 18.967 | 90.00 | 100.36 | 90.00 | -676.980 eV | 0.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.600 | 5.174 | 19.254 | 90.00 | 100.08 | 90.00 | -64545.479 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21 (4) | 9.766 | 5.303 | 19.423 | 90.00 | 99.12 | 90.00 | -674.560 eV | 0.98% | 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.