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) | 15.230 | 5.756 | 12.144 | 90.00 | 112.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.147 | 5.741 | 12.110 | 90.00 | 112.23 | 90.00 | -648.086 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 14.854 | 5.621 | 11.807 | 90.00 | 112.51 | 90.00 | -62389.471 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 15.232 | 5.757 | 12.148 | 90.00 | 112.62 | 90.00 | -644.691 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.156 | 5.614 | 12.296 | 90.00 | 112.13 | 90.00 | -648.029 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.786 | 5.485 | 12.238 | 90.00 | 113.13 | 90.00 | -62389.410 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.961 | 5.597 | 12.806 | 90.00 | 114.49 | 90.00 | -644.613 eV | 1.83% | 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.