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) | 8.455 | 8.916 | 25.095 | 90.00 | 102.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.337 | 8.735 | 24.291 | 90.00 | 101.72 | 90.00 | -1237.198 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 8.314 | 8.728 | 24.547 | 90.00 | 103.15 | 90.00 | -149451.215 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 8.439 | 8.893 | 25.028 | 90.00 | 102.63 | 90.00 | -1232.500 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.450 | 8.681 | 24.206 | 90.00 | 101.63 | 90.00 | -1237.213 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.354 | 8.718 | 24.423 | 90.00 | 103.61 | 90.00 | -149451.219 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.584 | 8.914 | 24.240 | 90.00 | 103.09 | 90.00 | -1232.443 eV | 0.87% | 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.