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 | P212121 (19) | 10.437 | 10.582 | 19.966 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 10.437 | 10.582 | 19.966 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 10.000 | 10.463 | 19.734 | 90.00 | 90.00 | 90.00 | -151762.062 kJ/mol | 1.08% | Download CIF |
| UMA | P212121 (19) | 10.194 | 10.620 | 19.933 | 90.00 | 90.00 | 90.00 | -1425.030 eV | 0.48% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.437 | 10.582 | 19.966 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.076 | 10.579 | 18.862 | 90.00 | 90.00 | 90.00 | -151761.893 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.417 | 10.575 | 19.245 | 90.00 | 90.00 | 90.00 | -1424.832 eV | 0.64% | 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.