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) | 8.711 | 12.549 | 20.653 | 90.00 | 92.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.578 | 12.316 | 20.731 | 90.00 | 92.04 | 90.00 | -1496.240 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 8.597 | 12.172 | 20.135 | 90.00 | 90.89 | 90.00 | -152033.760 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 8.670 | 12.551 | 20.641 | 90.00 | 92.29 | 90.00 | -1492.962 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.680 | 12.172 | 20.561 | 90.00 | 92.85 | 90.00 | -1496.065 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.644 | 11.990 | 20.255 | 90.00 | 92.24 | 90.00 | -152033.689 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.758 | 12.118 | 20.443 | 90.00 | 92.84 | 90.00 | -1492.867 eV | 0.89% | 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.