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) | 13.457 | 8.362 | 11.367 | 90.00 | 91.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.093 | 7.778 | 11.497 | 90.00 | 91.06 | 90.00 | -872.248 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 13.168 | 8.113 | 10.954 | 90.00 | 90.95 | 90.00 | -89763.305 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 13.421 | 8.331 | 11.264 | 90.00 | 91.62 | 90.00 | -868.141 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.082 | 7.771 | 11.511 | 90.00 | 91.37 | 90.00 | -872.253 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.234 | 8.106 | 10.926 | 90.00 | 90.77 | 90.00 | -89763.281 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.633 | 8.371 | 11.084 | 90.00 | 90.54 | 90.00 | -868.026 eV | 0.76% | 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.