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) | 15.667 | 5.456 | 18.531 | 90.00 | 109.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.897 | 5.229 | 18.622 | 90.00 | 105.77 | 90.00 | -963.158 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 15.317 | 5.320 | 18.287 | 90.00 | 109.26 | 90.00 | -124245.406 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 15.672 | 5.457 | 18.539 | 90.00 | 109.89 | 90.00 | -956.798 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.126 | 5.097 | 18.632 | 90.00 | 105.10 | 90.00 | -963.211 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.348 | 5.220 | 18.276 | 90.00 | 108.56 | 90.00 | -124245.445 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.929 | 5.169 | 18.793 | 90.00 | 107.87 | 90.00 | -956.685 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.