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) | 8.480 | 9.515 | 18.734 | 90.00 | 105.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.368 | 9.819 | 18.496 | 90.00 | 105.57 | 90.00 | -995.314 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 8.447 | 9.400 | 18.476 | 90.00 | 105.55 | 90.00 | -108113.090 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 8.493 | 9.540 | 18.735 | 90.00 | 105.72 | 90.00 | -993.292 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.387 | 9.812 | 18.416 | 90.00 | 105.52 | 90.00 | -995.299 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.453 | 9.387 | 18.445 | 90.00 | 105.86 | 90.00 | -108113.022 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.474 | 9.591 | 18.628 | 90.00 | 105.92 | 90.00 | -993.238 eV | 0.25% | 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.