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) | 10.553 | 21.633 | 6.490 | 90.00 | 98.48 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.553 | 21.633 | 6.490 | 90.00 | 98.48 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.716 | 21.232 | 6.318 | 90.00 | 102.00 | 90.00 | -191971.423 kJ/mol | 1.33% | Download CIF |
| UMA | P21/c (14) | 10.717 | 21.987 | 6.582 | 90.00 | 98.36 | 90.00 | -836.345 eV | 0.78% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.553 | 21.633 | 6.490 | 90.00 | 98.48 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.321 | 21.194 | 10.862 | 90.00 | 102.92 | 90.00 | -191971.568 kJ/mol | 18.66% | Download CIF |
| GAFF+UMA | P21 (4) | 6.439 | 22.202 | 10.810 | 90.00 | 96.54 | 90.00 | -836.239 eV | 18.21% | 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.