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) | 8.695 | 10.448 | 18.471 | 90.00 | 117.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.688 | 9.873 | 17.988 | 90.00 | 118.82 | 90.00 | -1011.304 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 8.341 | 10.081 | 17.550 | 90.00 | 116.63 | 90.00 | -90265.359 kJ/mol | 2.22% | Download CIF |
| UMA Best | P21/c (14) | 8.502 | 10.373 | 18.074 | 90.00 | 116.64 | 90.00 | -1005.579 eV | 0.97% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.647 | 9.833 | 17.977 | 90.00 | 118.36 | 90.00 | -1011.304 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.301 | 10.075 | 17.627 | 90.00 | 115.97 | 90.00 | -90265.309 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.435 | 10.258 | 18.277 | 90.00 | 116.48 | 90.00 | -1005.553 eV | 1.12% | 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.