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) | 13.475 | 8.538 | 13.241 | 90.00 | 115.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.715 | 8.582 | 13.119 | 90.00 | 114.85 | 90.00 | -822.737 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 13.053 | 8.727 | 12.489 | 90.00 | 111.08 | 90.00 | -155016.194 kJ/mol | 2.28% | Download CIF |
| UMA Best | P21/c (14) | 13.616 | 8.601 | 13.380 | 90.00 | 115.76 | 90.00 | -818.040 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.966 | 8.125 | 13.504 | 90.00 | 115.46 | 90.00 | -822.755 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.559 | 8.495 | 13.609 | 90.00 | 114.53 | 90.00 | -155015.949 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.784 | 8.638 | 13.990 | 90.00 | 116.94 | 90.00 | -817.934 eV | 2.09% | 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.