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) | 14.649 | 9.149 | 13.375 | 90.00 | 102.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.495 | 9.016 | 13.205 | 90.00 | 101.85 | 90.00 | -1154.205 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 14.369 | 8.948 | 13.208 | 90.00 | 102.69 | 90.00 | -114936.679 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 14.654 | 9.151 | 13.379 | 90.00 | 102.25 | 90.00 | -1149.505 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.593 | 9.023 | 12.994 | 90.00 | 101.68 | 90.00 | -1154.103 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.434 | 8.985 | 13.085 | 90.00 | 101.75 | 90.00 | -114936.661 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.635 | 9.113 | 13.185 | 90.00 | 101.15 | 90.00 | -1149.485 eV | 0.42% | 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.