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) | 12.765 | 5.149 | 14.951 | 90.00 | 113.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.046 | 5.274 | 14.495 | 90.00 | 113.95 | 90.00 | -593.106 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 11.052 | 5.392 | 14.048 | 90.00 | 110.65 | 90.00 | -84233.329 kJ/mol | 4.30% | Download CIF |
| UMA Best | P21/c (14) | 12.760 | 5.146 | 14.940 | 90.00 | 113.65 | 90.00 | -590.181 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.810 | 5.442 | 14.455 | 90.00 | 114.64 | 90.00 | -593.136 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.446 | 5.066 | 14.861 | 90.00 | 113.48 | 90.00 | -84740.328 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.541 | 5.191 | 14.853 | 90.00 | 112.88 | 90.00 | -590.165 eV | 0.61% | 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.