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) | 10.565 | 16.861 | 11.786 | 90.00 | 118.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.330 | 16.648 | 12.093 | 90.00 | 115.42 | 90.00 | -1162.994 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 10.375 | 16.919 | 11.628 | 90.00 | 118.53 | 90.00 | -223635.431 kJ/mol | 0.59% | Download CIF |
| UMA | P21/c (14) | 10.695 | 17.055 | 11.934 | 90.00 | 118.26 | 90.00 | -1161.092 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.314 | 16.662 | 12.124 | 90.00 | 115.56 | 90.00 | -1162.993 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.310 | 16.987 | 11.599 | 90.00 | 118.18 | 90.00 | -223635.376 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.611 | 17.044 | 11.919 | 90.00 | 117.27 | 90.00 | -1160.893 eV | 0.55% | 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.