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 (4) | 14.885 | 20.472 | 18.004 | 90.00 | 91.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.418 | 20.314 | 17.463 | 90.00 | 90.23 | 90.00 | -3562.697 eV | 1.23% | Download CIF |
| MACE-OFF | P21 (4) | 14.816 | 20.441 | 17.938 | 90.00 | 90.64 | 90.00 | -354700.663 kJ/mol | 0.21% | Download CIF |
| UMA Best | P21 (4) | 14.889 | 20.478 | 18.009 | 90.00 | 91.09 | 90.00 | -3555.747 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 14.363 | 17.627 | 20.309 | 90.00 | 90.00 | 90.00 | -3562.677 eV | 5.14% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.604 | 20.337 | 17.705 | 90.00 | 90.94 | 90.00 | -354700.445 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21 (4) | 14.765 | 20.490 | 17.923 | 90.00 | 90.90 | 90.00 | -3555.269 eV | 0.24% | 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.