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) | 9.995 | 14.582 | 15.576 | 90.00 | 99.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.249 | 15.018 | 15.500 | 90.00 | 102.04 | 90.00 | -1496.720 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 9.896 | 14.222 | 15.495 | 90.00 | 98.96 | 90.00 | -166397.089 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 9.999 | 14.585 | 15.580 | 90.00 | 99.42 | 90.00 | -1491.734 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.493 | 14.394 | 14.791 | 90.00 | 90.70 | 90.00 | -1494.821 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.229 | 14.184 | 15.232 | 90.00 | 91.43 | 90.00 | -166396.987 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.498 | 14.499 | 15.007 | 90.00 | 91.38 | 90.00 | -1491.107 eV | 2.29% | 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.