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) | 7.909 | 7.101 | 9.047 | 90.00 | 108.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.667 | 7.170 | 8.392 | 90.00 | 106.98 | 90.00 | -315.180 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 7.708 | 6.835 | 8.838 | 90.00 | 111.27 | 90.00 | -34818.145 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 7.926 | 7.113 | 9.058 | 90.00 | 108.80 | 90.00 | -314.365 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.858 | 7.184 | 8.078 | 90.00 | 105.37 | 90.00 | -315.249 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.849 | 7.012 | 8.429 | 90.00 | 109.74 | 90.00 | -34818.063 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.123 | 7.240 | 8.600 | 90.00 | 106.82 | 90.00 | -314.333 eV | 1.77% | 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.