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) | 7.755 | 18.405 | 7.232 | 90.00 | 90.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.320 | 17.732 | 7.505 | 90.00 | 94.33 | 90.00 | -644.365 eV | 2.50% | Download CIF |
| MACE-OFF | P21/c (14) | 7.423 | 17.926 | 7.154 | 90.00 | 92.73 | 90.00 | -76372.196 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 7.757 | 18.433 | 7.236 | 90.00 | 90.73 | 90.00 | -642.501 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.285 | 18.143 | 7.413 | 90.00 | 92.00 | 90.00 | -643.807 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.375 | 17.966 | 7.219 | 90.00 | 93.10 | 90.00 | -76372.139 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.415 | 17.982 | 7.352 | 90.00 | 92.79 | 90.00 | -642.433 eV | 1.58% | 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.