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) | 3.691 | 14.400 | 11.665 | 90.00 | 102.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.565 | 13.986 | 11.928 | 90.00 | 106.90 | 90.00 | -406.976 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 3.695 | 14.810 | 11.408 | 90.00 | 103.38 | 90.00 | -51723.323 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 3.683 | 14.390 | 11.642 | 90.00 | 102.38 | 90.00 | -404.735 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.544 | 14.011 | 11.868 | 90.00 | 105.36 | 90.00 | -406.986 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.702 | 14.680 | 11.453 | 90.00 | 102.44 | 90.00 | -51723.298 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.681 | 14.511 | 11.529 | 90.00 | 101.12 | 90.00 | -404.720 eV | 0.49% | 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.