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 | P-1 (2) | 6.967 | 13.328 | 14.620 | 112.78 | 94.34 | 94.50 | - | - | Download CIF |
| MACE | P-1 (2) | 6.697 | 13.489 | 14.365 | 113.99 | 94.27 | 94.99 | -844.970 eV | 1.30% | Download CIF |
| MACE-OFF | P-1 (2) | 6.884 | 13.085 | 14.119 | 113.52 | 93.67 | 94.57 | -88474.009 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 6.910 | 13.379 | 14.483 | 113.97 | 94.32 | 94.53 | -842.142 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.367 | 13.437 | 15.212 | 115.90 | 94.63 | 91.37 | -845.000 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.434 | 13.006 | 15.130 | 115.43 | 93.11 | 90.69 | -88473.942 kJ/mol | 2.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.480 | 13.244 | 15.429 | 65.25 | 86.24 | 89.98 | -842.045 eV | 7.76% | 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.