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) | 12.915 | 14.324 | 6.593 | 90.00 | 101.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.928 | 14.444 | 6.624 | 90.00 | 101.41 | 90.00 | -833.024 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 12.397 | 14.437 | 6.426 | 90.00 | 100.69 | 90.00 | -114462.486 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 12.914 | 14.325 | 6.595 | 90.00 | 101.32 | 90.00 | -829.283 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.898 | 14.506 | 6.627 | 90.00 | 100.42 | 90.00 | -833.027 eV | 0.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.404 | 14.409 | 6.394 | 90.00 | 99.14 | 90.00 | -114462.355 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.746 | 14.311 | 6.592 | 90.00 | 96.41 | 90.00 | -829.142 eV | 0.69% | 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.