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) | 8.508 | 15.479 | 8.142 | 90.00 | 112.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.185 | 15.247 | 7.831 | 90.00 | 110.67 | 90.00 | -634.521 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 8.399 | 14.588 | 7.962 | 90.00 | 111.86 | 90.00 | -72344.653 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 8.509 | 15.484 | 8.146 | 90.00 | 112.98 | 90.00 | -632.898 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.249 | 14.643 | 7.910 | 90.00 | 108.07 | 90.00 | -634.544 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.432 | 14.239 | 7.929 | 90.00 | 112.02 | 90.00 | -72344.625 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.534 | 14.524 | 7.984 | 90.00 | 111.96 | 90.00 | -632.951 eV | 1.50% | 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.